3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid

C27H29ClN4O5S — CID 58878845

IUPAC3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid
SMILESCC(C)(CCn1cnc2ccc(C(=O)O)c(Cl)c21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29ClN4O5S/c1-27(2,13-14-32-17-29-22-12-11-21(26(34)35)24(28)25(22)32)30-16-23(33)18-7-6-8-19(15-18)31-38(36,37)20-9-4-3-5-10-20/h3-12,15,17,23,30-31,33H,13-14,16H2,1-2H3,(H,34,35)/t23-/m0/s1
InChIKeyXLNVCXIQJAMZSB-QHCPKHFHSA-N
MW557.07 g/mol
LogP4.68
Rot. Bonds11

About 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid

3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid (PubChem CID 58878845) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid
PubChem CID58878845
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid
SMILESCC(C)(CCn1cnc2ccc(C(=O)O)c(Cl)c21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29ClN4O5S/c1-27(2,13-14-32-17-29-22-12-11-21(26(34)35)24(28)25(22)32)30-16-23(33)18-7-6-8-19(15-18)31-38(36,37)20-9-4-3-5-10-20/h3-12,15,17,23,30-31,33H,13-14,16H2,1-2H3,(H,34,35)/t23-/m0/s1
InChIKeyXLNVCXIQJAMZSB-QHCPKHFHSA-N
XLogP4.68
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid (CID 58878845) is 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid is CC(C)(CCn1cnc2ccc(C(=O)O)c(Cl)c21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid?
The InChIKey is XLNVCXIQJAMZSB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-27(2,13-14-32-17-29-22-12-11-21(26(34)35)24(28)25(22)32)30-16-23(33)18-7-6-8-19(15-18)31-38(36,37)20-9-4-3-5-10-20/h3-12,15,17,23,30-31,33H,13-14,16H2,1-2H3,(H,34,35)/t23-/m0/s1.
What are the key properties of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid?
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid has a molecular weight of 557.07 g/mol, XLogP of 4.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 58878845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).