(2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide

C26H26N4O4S2 — CID 135264842

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](CCc1ccccc1)C(=O)N(C)c1nc2ccccc2s1
InChIInChI=1S/C26H26N4O4S2/c1-18-10-6-9-15-23(18)36(33,34)29-25(32)27-21(17-16-19-11-4-3-5-12-19)24(31)30(2)26-28-20-13-7-8-14-22(20)35-26/h3-15,21H,16-17H2,1-2H3,(H2,27,29,32)/t21-/m0/s1
InChIKeySVBGGLPLTWHHML-NRFANRHFSA-N
MW522.65 g/mol
LogP4.26
Rot. Bonds8

About (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide

(2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide (PubChem CID 135264842) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide
PubChem CID135264842
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](CCc1ccccc1)C(=O)N(C)c1nc2ccccc2s1
InChIInChI=1S/C26H26N4O4S2/c1-18-10-6-9-15-23(18)36(33,34)29-25(32)27-21(17-16-19-11-4-3-5-12-19)24(31)30(2)26-28-20-13-7-8-14-22(20)35-26/h3-15,21H,16-17H2,1-2H3,(H2,27,29,32)/t21-/m0/s1
InChIKeySVBGGLPLTWHHML-NRFANRHFSA-N
XLogP4.26
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen
CID 144836019
N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896
3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide
CID 135264839
(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 122523356
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-thiophen-2-ylpropanamide
CID 118037824
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 16592799
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinolin-6-ylpropanamide
CID 122510074
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736
N-(1,3-benzothiazol-2-yl)-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 2354057
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 8696722

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide (CID 135264842) is (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](CCc1ccccc1)C(=O)N(C)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide?
The InChIKey is SVBGGLPLTWHHML-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-18-10-6-9-15-23(18)36(33,34)29-25(32)27-21(17-16-19-11-4-3-5-12-19)24(31)30(2)26-28-20-13-7-8-14-22(20)35-26/h3-15,21H,16-17H2,1-2H3,(H2,27,29,32)/t21-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide?
(2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide has a molecular weight of 522.65 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide is sourced from PubChem (CID 135264842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).