Chemical ID: 5463365

CCCCc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C23CC4CC(C2)CC(C4)C3
Chemical ID:
5463365
Name [?]:
2-(1-adamantyl)-2-(4-butylphenyl)sulfonylamino-acetic acid
SMILES [?]:
CCCCc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C22H31NO4S/c1-2-3-4-15-5-7-19(8-6-15)28(26,27)23-20(21(24)25)22-12-16-9-17(13-22)11-18(10-16)14-22/h5-8,16-18,20,23H,2-4,9-14H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,7,9,22,25,27,24,20,28,5,23,21,26,8,15,16,19,14,17,18,12,13,11/E:(5,6)(7,8)(9,10,11)(12,13,14)(16,17,18)(24,25)(26,27)/CRV:28.6/rA:28cCCCCCCCCCCSOONCCOOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;d16;s16;s15;s19;s20;s21;s22;s19s23;s23;s25;s21s26;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31NO4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.0215
Area:580.173
Solvation:-2.48285
Coulombic:-42.1876
Bond Count [?]
All:31
Single:25
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:405.552
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:5.02
LogP (Chemaxon):4.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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