(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H31Cl2N3O4S — CID 125077210

IUPAC(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H31Cl2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-11-9-17(3)10-12-19)22(30)15-29(34(5,32)33)21-8-6-7-20(25)23(21)26/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)/t18-/m1/s1
InChIKeyQRIDUHWOFGLXKX-GOSISDBHSA-N
MW528.50 g/mol
LogP4.26
Rot. Bonds10

About (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125077210) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125077210
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC Name(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H31Cl2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-11-9-17(3)10-12-19)22(30)15-29(34(5,32)33)21-8-6-7-20(25)23(21)26/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)/t18-/m1/s1
InChIKeyQRIDUHWOFGLXKX-GOSISDBHSA-N
XLogP4.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132746287
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067382
(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069375
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132682066
(2S)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559859
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559853
N-butyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132733204
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125085076
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132985440
2-[(4-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132629430
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125082179
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125077210) is (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is QRIDUHWOFGLXKX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-11-9-17(3)10-12-19)22(30)15-29(34(5,32)33)21-8-6-7-20(25)23(21)26/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 528.50 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125077210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).