(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

C20H23N3O3S2 — CID 31101180

IUPAC(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2nc3ccccc3s2)C(C)C)cc1
InChIInChI=1S/C20H23N3O3S2/c1-13(2)19(23-28(25,26)15-10-8-14(3)9-11-15)20(24)21-12-18-22-16-6-4-5-7-17(16)27-18/h4-11,13,19,23H,12H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyDQTUYIVZEABJBW-IBGZPJMESA-N
MW417.56 g/mol
LogP3.22
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 31101180) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
PubChem CID31101180
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2nc3ccccc3s2)C(C)C)cc1
InChIInChI=1S/C20H23N3O3S2/c1-13(2)19(23-28(25,26)15-10-8-14(3)9-11-15)20(24)21-12-18-22-16-6-4-5-7-17(16)27-18/h4-11,13,19,23H,12H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyDQTUYIVZEABJBW-IBGZPJMESA-N
XLogP3.22
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 38285207
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868804
(2S)-2-(benzenesulfonamido)-3-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]butanamide
CID 24513892
N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55338964
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770101
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 40972942
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 31101180) is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2nc3ccccc3s2)C(C)C)cc1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The InChIKey is DQTUYIVZEABJBW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-13(2)19(23-28(25,26)15-10-8-14(3)9-11-15)20(24)21-12-18-22-16-6-4-5-7-17(16)27-18/h4-11,13,19,23H,12H2,1-3H3,(H,21,24)/t19-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 417.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 31101180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).