1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide

C31H37N5O6S2 — CID 71050248

IUPAC1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H37N5O6S2/c1-31(2,33-19-29(37)22-7-6-8-24(17-22)35-44(41,42)26-9-4-3-5-10-26)14-15-36-21-32-27-18-23(11-12-28(27)36)30(38)34-25-13-16-43(39,40)20-25/h3-12,17-18,21,25,29,33,35,37H,13-16,19-20H2,1-2H3,(H,34,38)/t25?,29-/m0/s1
InChIKeyISYQRFWGYBUWHJ-QFCCLOIZSA-N
MW639.80 g/mol
LogP3.25
Rot. Bonds12

About 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide (PubChem CID 71050248) has the molecular formula C31H37N5O6S2 and a molecular weight of 639.80 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide
PubChem CID71050248
Molecular FormulaC31H37N5O6S2
Molecular Weight639.80 g/mol
Exact Mass639.22
IUPAC Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H37N5O6S2/c1-31(2,33-19-29(37)22-7-6-8-24(17-22)35-44(41,42)26-9-4-3-5-10-26)14-15-36-21-32-27-18-23(11-12-28(27)36)30(38)34-25-13-16-43(39,40)20-25/h3-12,17-18,21,25,29,33,35,37H,13-16,19-20H2,1-2H3,(H,34,38)/t25?,29-/m0/s1
InChIKeyISYQRFWGYBUWHJ-QFCCLOIZSA-N
XLogP3.25
TPSA159.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.80
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide (CID 71050248) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide is CC(C)(CCn1cnc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is ISYQRFWGYBUWHJ-QFCCLOIZSA-N. The full InChI is InChI=1S/C31H37N5O6S2/c1-31(2,33-19-29(37)22-7-6-8-24(17-22)35-44(41,42)26-9-4-3-5-10-26)14-15-36-21-32-27-18-23(11-12-28(27)36)30(38)34-25-13-16-43(39,40)20-25/h3-12,17-18,21,25,29,33,35,37H,13-16,19-20H2,1-2H3,(H,34,38)/t25?,29-/m0/s1.
What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide?
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 639.80 g/mol, XLogP of 3.25, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 71050248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).