(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide

C21H26N4O3S2 — CID 41142135

IUPAC(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
SMILESCCCCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O3S2/c1-4-5-13-25-18-12-11-16(30(22,27)28)14-17(18)23-21(25)29-19(20(26)24(2)3)15-9-7-6-8-10-15/h6-12,14,19H,4-5,13H2,1-3H3,(H2,22,27,28)/t19-/m1/s1
InChIKeyBQWNGXIJXFDZPZ-LJQANCHMSA-N
MW446.60 g/mol
LogP3.41
Rot. Bonds8

About (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide

(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide (PubChem CID 41142135) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
PubChem CID41142135
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
SMILESCCCCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O3S2/c1-4-5-13-25-18-12-11-16(30(22,27)28)14-17(18)23-21(25)29-19(20(26)24(2)3)15-9-7-6-8-10-15/h6-12,14,19H,4-5,13H2,1-3H3,(H2,22,27,28)/t19-/m1/s1
InChIKeyBQWNGXIJXFDZPZ-LJQANCHMSA-N
XLogP3.41
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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(2R)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
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1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
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2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
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N-ethyl-N-phenyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
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1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide (CID 41142135) is (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide is CCCCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide?
The InChIKey is BQWNGXIJXFDZPZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-4-5-13-25-18-12-11-16(30(22,27)28)14-17(18)23-21(25)29-19(20(26)24(2)3)15-9-7-6-8-10-15/h6-12,14,19H,4-5,13H2,1-3H3,(H2,22,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide?
(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide has a molecular weight of 446.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 41142135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).