(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C16H18N4O3S2 — CID 41078842

IUPAC(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H18N4O3S2/c1-10(2)14(20-25(22,23)13-8-5-9-24-13)15(21)19-16-17-11-6-3-4-7-12(11)18-16/h3-10,14,20H,1-2H3,(H2,17,18,19,21)/t14-/m0/s1
InChIKeyXKSYFPWPHSAPCK-AWEZNQCLSA-N
MW378.48 g/mol
LogP2.57
Rot. Bonds6

About (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 41078842) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID41078842
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H18N4O3S2/c1-10(2)14(20-25(22,23)13-8-5-9-24-13)15(21)19-16-17-11-6-3-4-7-12(11)18-16/h3-10,14,20H,1-2H3,(H2,17,18,19,21)/t14-/m0/s1
InChIKeyXKSYFPWPHSAPCK-AWEZNQCLSA-N
XLogP2.57
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1H-benzimidazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 27649237
(2R)-2-acetamido-N-(1H-benzimidazol-2-yl)-3-methylbutanamide
CID 27649319
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 53199804
N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 51419906
N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 4288880
(2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26003582
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
N-(1H-benzimidazol-2-yl)-2-methylpentanamide
CID 60629405
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 41078842) is (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is XKSYFPWPHSAPCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-10(2)14(20-25(22,23)13-8-5-9-24-13)15(21)19-16-17-11-6-3-4-7-12(11)18-16/h3-10,14,20H,1-2H3,(H2,17,18,19,21)/t14-/m0/s1.
What are the key properties of (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 378.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 41078842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).