2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C34H34Cl2FN3O4S — CID 133234234

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl2FN3O4S/c1-3-24(2)38-34(42)32(20-25-10-6-4-7-11-25)39(22-26-14-16-27(37)17-15-26)33(41)23-40(28-18-19-30(35)31(36)21-28)45(43,44)29-12-8-5-9-13-29/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42)
InChIKeyXCTBCYJTLSVYRW-UHFFFAOYSA-N
MW670.63 g/mol
LogP6.88
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133234234) has the molecular formula C34H34Cl2FN3O4S and a molecular weight of 670.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133234234
Molecular FormulaC34H34Cl2FN3O4S
Molecular Weight670.63 g/mol
Exact Mass669.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl2FN3O4S/c1-3-24(2)38-34(42)32(20-25-10-6-4-7-11-25)39(22-26-14-16-27(37)17-15-26)33(41)23-40(28-18-19-30(35)31(36)21-28)45(43,44)29-12-8-5-9-13-29/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42)
InChIKeyXCTBCYJTLSVYRW-UHFFFAOYSA-N
XLogP6.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.63
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125096525
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234220
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125106657
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234337
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107289
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259836
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125103718
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133220858
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234352
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111144
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110012
N-butan-2-yl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234246

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133234234) is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is XCTBCYJTLSVYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O4S/c1-3-24(2)38-34(42)32(20-25-10-6-4-7-11-25)39(22-26-14-16-27(37)17-15-26)33(41)23-40(28-18-19-30(35)31(36)21-28)45(43,44)29-12-8-5-9-13-29/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 670.63 g/mol, XLogP of 6.88, 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)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133234234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).