CID 168726712

C27H29BrN2O4S — CID 168726712

IUPAC—
SMILESO=C(c1cccc(S(=O)(=O)N2CC3(CCO3)C2)c1)N1CC2(CCC3(CC3)CC2)c2cc(Br)ccc21
InChIInChI=1S/C27H29BrN2O4S/c28-20-4-5-23-22(15-20)26(10-8-25(6-7-25)9-11-26)16-30(23)24(31)19-2-1-3-21(14-19)35(32,33)29-17-27(18-29)12-13-34-27/h1-5,14-15H,6-13,16-18H2
InChIKeyKGAQBEOEQYDBIZ-UHFFFAOYSA-N
MW557.51 g/mol
LogP4.86
Rot. Bonds3

About CID 168726712

CID 168726712 (PubChem CID 168726712) has the molecular formula C27H29BrN2O4S and a molecular weight of 557.51 g/mol.

Molecular Properties

Compound NameCID 168726712
PubChem CID168726712
Molecular FormulaC27H29BrN2O4S
Molecular Weight557.51 g/mol
Exact Mass556.10
IUPAC Name—
SMILESO=C(c1cccc(S(=O)(=O)N2CC3(CCO3)C2)c1)N1CC2(CCC3(CC3)CC2)c2cc(Br)ccc21
InChIInChI=1S/C27H29BrN2O4S/c28-20-4-5-23-22(15-20)26(10-8-25(6-7-25)9-11-26)16-30(23)24(31)19-2-1-3-21(14-19)35(32,33)29-17-27(18-29)12-13-34-27/h1-5,14-15H,6-13,16-18H2
InChIKeyKGAQBEOEQYDBIZ-UHFFFAOYSA-N
XLogP4.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 167493928
CID 167493928
CID 167493672
CID 167493672
CID 167493484
CID 167493484
CID 167494067
CID 167494067
CID 167494089
CID 167494089
CID 167493625
CID 167493625
(5-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 167493963
CID 167493685
CID 167493685
N-(3-methyloxetan-3-yl)-3-(5$#8243;-(methylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)benzenesulfonamide
CID 167494174
N-(1-methylcyclobutyl)-3-(5$#8243;-(methylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)benzenesulfonamide
CID 168726719
CID 167493911
CID 167493911
CID 167493507
CID 167493507

Frequently Asked Questions

What is the IUPAC name of CID 168726712?
The IUPAC name of CID 168726712 (CID 168726712) is not available.
What is the SMILES notation for CID 168726712?
The canonical SMILES for CID 168726712 is O=C(c1cccc(S(=O)(=O)N2CC3(CCO3)C2)c1)N1CC2(CCC3(CC3)CC2)c2cc(Br)ccc21.
What is the InChIKey of CID 168726712?
The InChIKey is KGAQBEOEQYDBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4S/c28-20-4-5-23-22(15-20)26(10-8-25(6-7-25)9-11-26)16-30(23)24(31)19-2-1-3-21(14-19)35(32,33)29-17-27(18-29)12-13-34-27/h1-5,14-15H,6-13,16-18H2.
What are the key properties of CID 168726712?
CID 168726712 has a molecular weight of 557.51 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168726712 is sourced from PubChem (CID 168726712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).