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

C23H29Cl2N3O4S — CID 100672272

IUPAC(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-6-7-9-20(18)25)22(29)14-28(33(5,31)32)21-11-10-19(24)12-16(21)3/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m0/s1
InChIKeyYLMSAZMCAGTAIT-KRWDZBQOSA-N
MW514.48 g/mol
LogP4.01
Rot. Bonds9

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

(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100672272) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100672272
Molecular FormulaC23H29Cl2N3O4S
Molecular Weight514.48 g/mol
Exact Mass513.13
IUPAC Name(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-6-7-9-20(18)25)22(29)14-28(33(5,31)32)21-11-10-19(24)12-16(21)3/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m0/s1
InChIKeyYLMSAZMCAGTAIT-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

(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100672285
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687621
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100671808
N-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132733230
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192466
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100671683
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693442
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100671927
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055467
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150521
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100675040
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100672272) is (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is YLMSAZMCAGTAIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-6-7-9-20(18)25)22(29)14-28(33(5,31)32)21-11-10-19(24)12-16(21)3/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-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-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100672272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).