[3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate

C27H29ClN4O5S — CID 91339235

IUPAC[3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate
SMILESCC(C)(CCn1cnc2cc(Cl)c(OC=O)cc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29ClN4O5S/c1-27(2,11-12-32-17-29-23-14-22(28)26(37-18-33)15-24(23)32)30-16-25(34)19-7-6-8-20(13-19)31-38(35,36)21-9-4-3-5-10-21/h3-10,13-15,17-18,25,30-31,34H,11-12,16H2,1-2H3
InChIKeyOVFCFDXLOCDYBI-UHFFFAOYSA-N
MW557.07 g/mol
LogP4.52
Rot. Bonds12

About [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate

[3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate (PubChem CID 91339235) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate.

Molecular Properties

Compound Name[3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate
PubChem CID91339235
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name[3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate
SMILESCC(C)(CCn1cnc2cc(Cl)c(OC=O)cc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29ClN4O5S/c1-27(2,11-12-32-17-29-23-14-22(28)26(37-18-33)15-24(23)32)30-16-25(34)19-7-6-8-20(13-19)31-38(35,36)21-9-4-3-5-10-21/h3-10,13-15,17-18,25,30-31,34H,11-12,16H2,1-2H3
InChIKeyOVFCFDXLOCDYBI-UHFFFAOYSA-N
XLogP4.52
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate?
The IUPAC name of [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate (CID 91339235) is [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate.
What is the SMILES notation for [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate?
The canonical SMILES for [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate is CC(C)(CCn1cnc2cc(Cl)c(OC=O)cc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate?
The InChIKey is OVFCFDXLOCDYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-27(2,11-12-32-17-29-23-14-22(28)26(37-18-33)15-24(23)32)30-16-25(34)19-7-6-8-20(13-19)31-38(35,36)21-9-4-3-5-10-21/h3-10,13-15,17-18,25,30-31,34H,11-12,16H2,1-2H3.
What are the key properties of [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate?
[3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate has a molecular weight of 557.07 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate is sourced from PubChem (CID 91339235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).