2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

C29H32Cl3N3O4S — CID 132697298

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-4-17-33-29(37)26(5-2)34(18-23-24(31)10-8-11-25(23)32)28(36)19-35(27-12-7-6-9-20(27)3)40(38,39)22-15-13-21(30)14-16-22/h6-16,26H,4-5,17-19H2,1-3H3,(H,33,37)
InChIKeyKNKSMAAJJYWOBG-UHFFFAOYSA-N
MW625.02 g/mol
LogP6.48
Rot. Bonds12

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132697298) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132697298
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-4-17-33-29(37)26(5-2)34(18-23-24(31)10-8-11-25(23)32)28(36)19-35(27-12-7-6-9-20(27)3)40(38,39)22-15-13-21(30)14-16-22/h6-16,26H,4-5,17-19H2,1-3H3,(H,33,37)
InChIKeyKNKSMAAJJYWOBG-UHFFFAOYSA-N
XLogP6.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100597906
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100598522
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547349
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132698419
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100600516
2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132696869
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132691199
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100598272
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100737130
N-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132757655
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132754624
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100597943

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 132697298) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is KNKSMAAJJYWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-4-17-33-29(37)26(5-2)34(18-23-24(31)10-8-11-25(23)32)28(36)19-35(27-12-7-6-9-20(27)3)40(38,39)22-15-13-21(30)14-16-22/h6-16,26H,4-5,17-19H2,1-3H3,(H,33,37).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 625.02 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132697298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).