4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide

C24H28Cl2F2N4O3S — CID 11649793

IUPAC4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide
SMILESCN(CCCC(=O)N(CCc1ccc(C2=NCCN2)cc1)CC(F)F)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H28Cl2F2N4O3S/c1-31(36(34,35)20-5-2-4-19(25)23(20)26)14-3-6-22(33)32(16-21(27)28)15-11-17-7-9-18(10-8-17)24-29-12-13-30-24/h2,4-5,7-10,21H,3,6,11-16H2,1H3,(H,29,30)
InChIKeyYAKTWSZANSOTKW-UHFFFAOYSA-N
MW561.48 g/mol
LogP4.08
Rot. Bonds12

About 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide

4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide (PubChem CID 11649793) has the molecular formula C24H28Cl2F2N4O3S and a molecular weight of 561.48 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide
PubChem CID11649793
Molecular FormulaC24H28Cl2F2N4O3S
Molecular Weight561.48 g/mol
Exact Mass560.12
IUPAC Name4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide
SMILESCN(CCCC(=O)N(CCc1ccc(C2=NCCN2)cc1)CC(F)F)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H28Cl2F2N4O3S/c1-31(36(34,35)20-5-2-4-19(25)23(20)26)14-3-6-22(33)32(16-21(27)28)15-11-17-7-9-18(10-8-17)24-29-12-13-30-24/h2,4-5,7-10,21H,3,6,11-16H2,1H3,(H,29,30)
InChIKeyYAKTWSZANSOTKW-UHFFFAOYSA-N
XLogP4.08
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide (CID 11649793) is 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide is CN(CCCC(=O)N(CCc1ccc(C2=NCCN2)cc1)CC(F)F)S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide?
The InChIKey is YAKTWSZANSOTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2F2N4O3S/c1-31(36(34,35)20-5-2-4-19(25)23(20)26)14-3-6-22(33)32(16-21(27)28)15-11-17-7-9-18(10-8-17)24-29-12-13-30-24/h2,4-5,7-10,21H,3,6,11-16H2,1H3,(H,29,30).
What are the key properties of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide?
4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide has a molecular weight of 561.48 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-(2,2-difluoroethyl)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 11649793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).