(2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide

C22H25N3O3S2 — CID 24513892

IUPAC(2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide
SMILESCc1nc(-c2ccc(CNC(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)cc2)cs1
InChIInChI=1S/C22H25N3O3S2/c1-15(2)21(25-30(27,28)19-7-5-4-6-8-19)22(26)23-13-17-9-11-18(12-10-17)20-14-29-16(3)24-20/h4-12,14-15,21,25H,13H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyUIHWFTCWBJBQCG-NRFANRHFSA-N
MW443.59 g/mol
LogP3.74
Rot. Bonds8

About (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide

(2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide (PubChem CID 24513892) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide
PubChem CID24513892
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name(2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide
SMILESCc1nc(-c2ccc(CNC(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)cc2)cs1
InChIInChI=1S/C22H25N3O3S2/c1-15(2)21(25-30(27,28)19-7-5-4-6-8-19)22(26)23-13-17-9-11-18(12-10-17)20-14-29-16(3)24-20/h4-12,14-15,21,25H,13H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyUIHWFTCWBJBQCG-NRFANRHFSA-N
XLogP3.74
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonamido)-3-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 42925410
5-(benzenesulfonylmethyl)-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]furan-2-carboxamide
CID 24509023
2-(4-methylphenoxy)-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]propanamide
CID 24509083
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-phenylpropanamide
CID 24509005
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 31101180
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 24504052
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide (CID 24513892) is (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide is Cc1nc(-c2ccc(CNC(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)cc2)cs1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide?
The InChIKey is UIHWFTCWBJBQCG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15(2)21(25-30(27,28)19-7-5-4-6-8-19)22(26)23-13-17-9-11-18(12-10-17)20-14-29-16(3)24-20/h4-12,14-15,21,25H,13H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide?
(2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide has a molecular weight of 443.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 24513892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).