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Chemical ID: 3892184

Cc1cc(c2cc(c3nnc(n3c2c1)SCC(=O)Nc4ccc(cc4)S(=O)(=O)NC5CCCCC5)C)C

Chemical ID:

3892184

Name [?]:

None

SMILES [?]:

Cc1cc(c2cc(c3nnc(n3c2c1)SCC(=O)Nc4ccc(cc4)S(=O)(=O)NC5CCCCC5)C)C

InChi [?]:

InChI=1/C27H31N5O3S2/c1-17-13-18(2)23-15-19(3)26-29-30-27(32(26)24(23)14-17)36-16-25(33)28-20-9-11-22(12-10-20)37(34,35)31-21-7-5-4-6-8-21/h9-15,21,31H,4-8,16H2,1-3H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,37,36,33,32,34,31,35,21,25,22,24,3,14,6,16,2,4,7,20,30,23,5,13,17,8,11,19,9,10,29,12,18,27,28,15,26/E:(5,6)(7,8)(9,10)(11,12)(34,35)/CRV:37.6/rA:37nCCCCCCCCNNCNCCSCCONCCCCCCSOONCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;s9;d10;s8s11;d5s12;d2s13;s11;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;d26;s26;s29;s30;s31;s32;s33;s30s34;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁N₅O₃S₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.5882
Area:	775.978
Solvation:	-3.81125
Coulombic:	-45.2092

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	537.699
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.04
LogP (Chemaxon):	5.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value