1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

C19H28N4O3S2 — CID 7897202

IUPAC1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC(=O)N2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H28N4O3S2/c1-3-4-10-23-17-9-8-15(28(20,25)26)12-16(17)21-19(23)27-13-18(24)22-11-6-5-7-14(22)2/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,20,25,26)/t14-/m1/s1
InChIKeyZYMLSCQUTNPDRF-CQSZACIVSA-N
MW424.59 g/mol
LogP2.98
Rot. Bonds7

About 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 7897202) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID7897202
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Name1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC(=O)N2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H28N4O3S2/c1-3-4-10-23-17-9-8-15(28(20,25)26)12-16(17)21-19(23)27-13-18(24)22-11-6-5-7-14(22)2/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,20,25,26)/t14-/m1/s1
InChIKeyZYMLSCQUTNPDRF-CQSZACIVSA-N
XLogP2.98
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488104
1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4883887
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-cyclohexyl-N-methylacetamide
CID 4193265
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089
(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 41169247
1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488379
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
N-cyclohexyl-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 46806531
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 8926880
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (CID 7897202) is 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is CCCCn1c(SCC(=O)N2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is ZYMLSCQUTNPDRF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-3-4-10-23-17-9-8-15(28(20,25)26)12-16(17)21-19(23)27-13-18(24)22-11-6-5-7-14(22)2/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,20,25,26)/t14-/m1/s1.
What are the key properties of 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 424.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 7897202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).