(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C30H34Cl3N3O4S — CID 100591930

IUPAC(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H34Cl3N3O4S/c1-5-16-34-30(38)27(6-2)35(18-22-12-15-25(32)26(33)17-22)29(37)19-36(28-9-7-8-24(31)21(28)4)41(39,40)23-13-10-20(3)11-14-23/h7-15,17,27H,5-6,16,18-19H2,1-4H3,(H,34,38)/t27-/m0/s1
InChIKeyXNFIWLBSZABUAL-MHZLTWQESA-N
MW639.05 g/mol
LogP6.79
Rot. Bonds12

About (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100591930) has the molecular formula C30H34Cl3N3O4S and a molecular weight of 639.05 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100591930
Molecular FormulaC30H34Cl3N3O4S
Molecular Weight639.05 g/mol
Exact Mass637.13
IUPAC Name(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H34Cl3N3O4S/c1-5-16-34-30(38)27(6-2)35(18-22-12-15-25(32)26(33)17-22)29(37)19-36(28-9-7-8-24(31)21(28)4)41(39,40)23-13-10-20(3)11-14-23/h7-15,17,27H,5-6,16,18-19H2,1-4H3,(H,34,38)/t27-/m0/s1
InChIKeyXNFIWLBSZABUAL-MHZLTWQESA-N
XLogP6.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.05
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592986
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693347
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100616170
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132695743
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100591425
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551195
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595010
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558529
(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558538
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504395
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132698155
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100591930) is (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is XNFIWLBSZABUAL-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34Cl3N3O4S/c1-5-16-34-30(38)27(6-2)35(18-22-12-15-25(32)26(33)17-22)29(37)19-36(28-9-7-8-24(31)21(28)4)41(39,40)23-13-10-20(3)11-14-23/h7-15,17,27H,5-6,16,18-19H2,1-4H3,(H,34,38)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 639.05 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100591930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).