(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

C20H21N3O3S2 — CID 87040272

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-14-8-10-18(11-9-14)28(25,26)23-15(2)19(24)21-12-17-13-27-20(22-17)16-6-4-3-5-7-16/h3-11,13,15,23H,12H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyPXLDKPRXDUKTQZ-HNNXBMFYSA-N
MW415.54 g/mol
LogP3.10
Rot. Bonds7

About (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 87040272) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID87040272
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-14-8-10-18(11-9-14)28(25,26)23-15(2)19(24)21-12-17-13-27-20(22-17)16-6-4-3-5-7-16/h3-11,13,15,23H,12H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyPXLDKPRXDUKTQZ-HNNXBMFYSA-N
XLogP3.10
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[3-methyl-1-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]butan-2-yl]benzamide
CID 78833218
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
CID 23246044
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
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(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565652
(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 24617685
(2S)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-phenylpropanamide
CID 51936036
2-(3,5-dimethylphenoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 17165615
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
2-hydroxy-2-phenyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 111536450
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 35751476
(2S)-N-(2,2-diphenylpropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
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2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide (CID 87040272) is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is PXLDKPRXDUKTQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-8-10-18(11-9-14)28(25,26)23-15(2)19(24)21-12-17-13-27-20(22-17)16-6-4-3-5-7-16/h3-11,13,15,23H,12H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 415.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 87040272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).