2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C36H39Cl2N3O4S — CID 133260001

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-5-27(4)39-36(43)34(22-28-13-8-6-9-14-28)40(23-31-32(37)17-12-18-33(31)38)35(42)24-41(29-20-25(2)19-26(3)21-29)46(44,45)30-15-10-7-11-16-30/h6-21,27,34H,5,22-24H2,1-4H3,(H,39,43)
InChIKeyGFLMXTLHIPAPNQ-UHFFFAOYSA-N
MW680.70 g/mol
LogP7.36
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133260001) has the molecular formula C36H39Cl2N3O4S and a molecular weight of 680.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133260001
Molecular FormulaC36H39Cl2N3O4S
Molecular Weight680.70 g/mol
Exact Mass679.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-5-27(4)39-36(43)34(22-28-13-8-6-9-14-28)40(23-31-32(37)17-12-18-33(31)38)35(42)24-41(29-20-25(2)19-26(3)21-29)46(44,45)30-15-10-7-11-16-30/h6-21,27,34H,5,22-24H2,1-4H3,(H,39,43)
InChIKeyGFLMXTLHIPAPNQ-UHFFFAOYSA-N
XLogP7.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540737
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107218
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133256245
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132642078
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107486
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133260049
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260025
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109791
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101099
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125093776
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260032
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125105462

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133260001) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is GFLMXTLHIPAPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O4S/c1-5-27(4)39-36(43)34(22-28-13-8-6-9-14-28)40(23-31-32(37)17-12-18-33(31)38)35(42)24-41(29-20-25(2)19-26(3)21-29)46(44,45)30-15-10-7-11-16-30/h6-21,27,34H,5,22-24H2,1-4H3,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 680.70 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133260001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).