2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H32Cl3N3O5S — CID 132697993

IUPAC2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C29H32Cl3N3O5S/c1-18(2)33-29(37)20(4)34(16-21-8-9-22(30)14-25(21)31)28(36)17-35(23-10-13-27(40-5)26(32)15-23)41(38,39)24-11-6-19(3)7-12-24/h6-15,18,20H,16-17H2,1-5H3,(H,33,37)
InChIKeyCPKWOLFZJHSPRQ-UHFFFAOYSA-N
MW641.02 g/mol
LogP6.10
Rot. Bonds11

About 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132697993) has the molecular formula C29H32Cl3N3O5S and a molecular weight of 641.02 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132697993
Molecular FormulaC29H32Cl3N3O5S
Molecular Weight641.02 g/mol
Exact Mass639.11
IUPAC Name2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C29H32Cl3N3O5S/c1-18(2)33-29(37)20(4)34(16-21-8-9-22(30)14-25(21)31)28(36)17-35(23-10-13-27(40-5)26(32)15-23)41(38,39)24-11-6-19(3)7-12-24/h6-15,18,20H,16-17H2,1-5H3,(H,33,37)
InChIKeyCPKWOLFZJHSPRQ-UHFFFAOYSA-N
XLogP6.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.02
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100692749
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100678806
(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072255
(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125052206
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132693536
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048005
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125105957
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125048324
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100694770
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132697374
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100657559
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693239

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132697993) is 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is CPKWOLFZJHSPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O5S/c1-18(2)33-29(37)20(4)34(16-21-8-9-22(30)14-25(21)31)28(36)17-35(23-10-13-27(40-5)26(32)15-23)41(38,39)24-11-6-19(3)7-12-24/h6-15,18,20H,16-17H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 641.02 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132697993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).