(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H29Cl2N3O4S — CID 100679578

IUPAC(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-7-9-19(24)10-8-18)22(29)14-28(33(5,31)32)20-11-6-16(3)21(25)12-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m0/s1
InChIKeyYACMJKJSYJBRHM-KRWDZBQOSA-N
MW514.48 g/mol
LogP4.01
Rot. Bonds9

About (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100679578) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100679578
Molecular FormulaC23H29Cl2N3O4S
Molecular Weight514.48 g/mol
Exact Mass513.13
IUPAC Name(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-7-9-19(24)10-8-18)22(29)14-28(33(5,31)32)20-11-6-16(3)21(25)12-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m0/s1
InChIKeyYACMJKJSYJBRHM-KRWDZBQOSA-N
XLogP4.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680899
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666732
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682108
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055084
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692298
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561263
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690952
(2R)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100679609
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132676750
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132728839
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125067422
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100700453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100679578) is (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is YACMJKJSYJBRHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-7-9-19(24)10-8-18)22(29)14-28(33(5,31)32)20-11-6-16(3)21(25)12-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 514.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100679578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).