2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide

C29H31ClFN3O4S — CID 132630575

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31ClFN3O4S/c1-21(29(36)32-23-12-8-9-13-23)33(19-22-10-4-2-5-11-22)28(35)20-34(24-16-17-27(31)26(30)18-24)39(37,38)25-14-6-3-7-15-25/h2-7,10-11,14-18,21,23H,8-9,12-13,19-20H2,1H3,(H,32,36)
InChIKeySJAJSAUPPCTLRO-UHFFFAOYSA-N
MW572.10 g/mol
LogP5.15
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide (PubChem CID 132630575) has the molecular formula C29H31ClFN3O4S and a molecular weight of 572.10 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
PubChem CID132630575
Molecular FormulaC29H31ClFN3O4S
Molecular Weight572.10 g/mol
Exact Mass571.17
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31ClFN3O4S/c1-21(29(36)32-23-12-8-9-13-23)33(19-22-10-4-2-5-11-22)28(35)20-34(24-16-17-27(31)26(30)18-24)39(37,38)25-14-6-3-7-15-25/h2-7,10-11,14-18,21,23H,8-9,12-13,19-20H2,1H3,(H,32,36)
InChIKeySJAJSAUPPCTLRO-UHFFFAOYSA-N
XLogP5.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.10
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132633000
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519826
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177763
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103247
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627529
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261640
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638085
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249723
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174696
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261633
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062142
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132641829

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide (CID 132630575) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The InChIKey is SJAJSAUPPCTLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O4S/c1-21(29(36)32-23-12-8-9-13-23)33(19-22-10-4-2-5-11-22)28(35)20-34(24-16-17-27(31)26(30)18-24)39(37,38)25-14-6-3-7-15-25/h2-7,10-11,14-18,21,23H,8-9,12-13,19-20H2,1H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide has a molecular weight of 572.10 g/mol, XLogP of 5.15, 10 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-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132630575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).