(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

C28H32ClN3O4S — CID 100570373

IUPAC(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32ClN3O4S/c1-19-10-14-25(15-11-19)37(35,36)32(24-13-12-21(3)26(29)16-24)18-27(33)31(22(4)28(34)30-5)17-23-9-7-6-8-20(23)2/h6-16,22H,17-18H2,1-5H3,(H,30,34)/t22-/m1/s1
InChIKeyOAGIEKXUCNFUAI-JOCHJYFZSA-N
MW542.10 g/mol
LogP4.62
Rot. Bonds9

About (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100570373) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID100570373
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32ClN3O4S/c1-19-10-14-25(15-11-19)37(35,36)32(24-13-12-21(3)26(29)16-24)18-27(33)31(22(4)28(34)30-5)17-23-9-7-6-8-20(23)2/h6-16,22H,17-18H2,1-5H3,(H,30,34)/t22-/m1/s1
InChIKeyOAGIEKXUCNFUAI-JOCHJYFZSA-N
XLogP4.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-methyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100569804
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132746676
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526436
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100569511
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637313
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132678973
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132681732
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132684182
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637371
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530347
(2R)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631291
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100569375

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (CID 100570373) is (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is OAGIEKXUCNFUAI-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-19-10-14-25(15-11-19)37(35,36)32(24-13-12-21(3)26(29)16-24)18-27(33)31(22(4)28(34)30-5)17-23-9-7-6-8-20(23)2/h6-16,22H,17-18H2,1-5H3,(H,30,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 542.10 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100570373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).