(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide

C25H33Cl2N3O4S — CID 100501915

IUPAC(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-6-13-28-25(32)18(4)29(15-19-11-12-20(26)14-22(19)27)24(31)16-30(35(5,33)34)23-10-8-7-9-21(23)17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,28,32)/t18-/m0/s1
InChIKeyWNRMTPMQSSBGHT-SFHVURJKSA-N
MW542.53 g/mol
LogP4.83
Rot. Bonds11

About (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 100501915) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID100501915
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-6-13-28-25(32)18(4)29(15-19-11-12-20(26)14-22(19)27)24(31)16-30(35(5,33)34)23-10-8-7-9-21(23)17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,28,32)/t18-/m0/s1
InChIKeyWNRMTPMQSSBGHT-SFHVURJKSA-N
XLogP4.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 132740244
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691012
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132691057
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100500779
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132687225
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693442
2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132733108
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100586369
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125093693
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697603
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100533207
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100675040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide (CID 100501915) is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is WNRMTPMQSSBGHT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-6-13-28-25(32)18(4)29(15-19-11-12-20(26)14-22(19)27)24(31)16-30(35(5,33)34)23-10-8-7-9-21(23)17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,28,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 542.53 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100501915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).