N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide

C25H31Cl2FN4O4S — CID 132630756

IUPACN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H31Cl2FN4O4S/c1-17(25(34)29-20-6-4-5-7-20)31(15-18-8-13-22(26)23(27)14-18)24(33)16-32(37(35,36)30(2)3)21-11-9-19(28)10-12-21/h8-14,17,20H,4-7,15-16H2,1-3H3,(H,29,34)
InChIKeyFGNZWSJIGZEGFG-UHFFFAOYSA-N
MW573.52 g/mol
LogP4.22
Rot. Bonds10

About N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide (PubChem CID 132630756) has the molecular formula C25H31Cl2FN4O4S and a molecular weight of 573.52 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide
PubChem CID132630756
Molecular FormulaC25H31Cl2FN4O4S
Molecular Weight573.52 g/mol
Exact Mass572.14
IUPAC NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H31Cl2FN4O4S/c1-17(25(34)29-20-6-4-5-7-20)31(15-18-8-13-22(26)23(27)14-18)24(33)16-32(37(35,36)30(2)3)21-11-9-19(28)10-12-21/h8-14,17,20H,4-7,15-16H2,1-3H3,(H,29,34)
InChIKeyFGNZWSJIGZEGFG-UHFFFAOYSA-N
XLogP4.22
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
CID 133198437
2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132687421
(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125055667
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
CID 133196404
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133175162
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100653562
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 100551668
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132630030
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132625530
2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678516
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642540
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125049614

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide (CID 132630756) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
The InChIKey is FGNZWSJIGZEGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN4O4S/c1-17(25(34)29-20-6-4-5-7-20)31(15-18-8-13-22(26)23(27)14-18)24(33)16-32(37(35,36)30(2)3)21-11-9-19(28)10-12-21/h8-14,17,20H,4-7,15-16H2,1-3H3,(H,29,34).
What are the key properties of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide has a molecular weight of 573.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide is sourced from PubChem (CID 132630756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).