N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C35H36Cl3N3O4S — CID 133259710

IUPACN-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H36Cl3N3O4S/c1-4-25(3)39-35(43)33(21-26-10-6-5-7-11-26)40(22-27-16-19-29(36)31(38)20-27)34(42)23-41(32-13-9-8-12-30(32)37)46(44,45)28-17-14-24(2)15-18-28/h5-20,25,33H,4,21-23H2,1-3H3,(H,39,43)
InChIKeyGPLBQLJGVAESQV-UHFFFAOYSA-N
MW701.12 g/mol
LogP7.71
Rot. Bonds13

About N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133259710) has the molecular formula C35H36Cl3N3O4S and a molecular weight of 701.12 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133259710
Molecular FormulaC35H36Cl3N3O4S
Molecular Weight701.12 g/mol
Exact Mass699.15
IUPAC NameN-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H36Cl3N3O4S/c1-4-25(3)39-35(43)33(21-26-10-6-5-7-11-26)40(22-27-16-19-29(36)31(38)20-27)34(42)23-41(32-13-9-8-12-30(32)37)46(44,45)28-17-14-24(2)15-18-28/h5-20,25,33H,4,21-23H2,1-3H3,(H,39,43)
InChIKeyGPLBQLJGVAESQV-UHFFFAOYSA-N
XLogP7.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.12
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125108726
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125103051
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125107696
(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
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 125083294
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094472
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125095743
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125095744
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092412
N-butan-2-yl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133228006
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259726
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109642

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133259710) is N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is GPLBQLJGVAESQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl3N3O4S/c1-4-25(3)39-35(43)33(21-26-10-6-5-7-11-26)40(22-27-16-19-29(36)31(38)20-27)34(42)23-41(32-13-9-8-12-30(32)37)46(44,45)28-17-14-24(2)15-18-28/h5-20,25,33H,4,21-23H2,1-3H3,(H,39,43).
What are the key properties of N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 701.12 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133259710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).