(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide

C22H26N4O3S2 — CID 41169247

IUPAC(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
SMILESCCCCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H26N4O3S2/c1-2-3-13-26-19-12-11-17(31(23,28)29)14-18(19)25-22(26)30-20(15-7-5-4-6-8-15)21(27)24-16-9-10-16/h4-8,11-12,14,16,20H,2-3,9-10,13H2,1H3,(H,24,27)(H2,23,28,29)/t20-/m0/s1
InChIKeyWFSMOGJFMSCFMK-FQEVSTJZSA-N
MW458.61 g/mol
LogP3.60
Rot. Bonds9

About (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide

(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide (PubChem CID 41169247) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
PubChem CID41169247
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
SMILESCCCCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H26N4O3S2/c1-2-3-13-26-19-12-11-17(31(23,28)29)14-18(19)25-22(26)30-20(15-7-5-4-6-8-15)21(27)24-16-9-10-16/h4-8,11-12,14,16,20H,2-3,9-10,13H2,1H3,(H,24,27)(H2,23,28,29)/t20-/m0/s1
InChIKeyWFSMOGJFMSCFMK-FQEVSTJZSA-N
XLogP3.60
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41142135
(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 51396031
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41093974
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875981
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 8926880
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4798979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide (CID 41169247) is (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide is CCCCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The InChIKey is WFSMOGJFMSCFMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-2-3-13-26-19-12-11-17(31(23,28)29)14-18(19)25-22(26)30-20(15-7-5-4-6-8-15)21(27)24-16-9-10-16/h4-8,11-12,14,16,20H,2-3,9-10,13H2,1H3,(H,24,27)(H2,23,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide has a molecular weight of 458.61 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 41169247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).