1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide

C19H28N4O3S2 — CID 8926880

IUPAC1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(S[C@@H](C)C(=O)N2CCCCC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H28N4O3S2/c1-3-4-12-23-17-9-8-15(28(20,25)26)13-16(17)21-19(23)27-14(2)18(24)22-10-6-5-7-11-22/h8-9,13-14H,3-7,10-12H2,1-2H3,(H2,20,25,26)/t14-/m0/s1
InChIKeyCLOMKTAFTTYYEV-AWEZNQCLSA-N
MW424.59 g/mol
LogP2.98
Rot. Bonds7

About 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide

1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 8926880) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID8926880
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Name1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(S[C@@H](C)C(=O)N2CCCCC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H28N4O3S2/c1-3-4-12-23-17-9-8-15(28(20,25)26)13-16(17)21-19(23)27-14(2)18(24)22-10-6-5-7-11-22/h8-9,13-14H,3-7,10-12H2,1-2H3,(H2,20,25,26)/t14-/m0/s1
InChIKeyCLOMKTAFTTYYEV-AWEZNQCLSA-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

N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41081416
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 55421659
(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41142135
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 41169247
1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4883887
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 35285831
1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 41082483
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide (CID 8926880) is 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide is CCCCn1c(S[C@@H](C)C(=O)N2CCCCC2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is CLOMKTAFTTYYEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-3-4-12-23-17-9-8-15(28(20,25)26)13-16(17)21-19(23)27-14(2)18(24)22-10-6-5-7-11-22/h8-9,13-14H,3-7,10-12H2,1-2H3,(H2,20,25,26)/t14-/m0/s1.
What are the key properties of 1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]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-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 8926880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).