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

C24H29Cl2FN4O3S — CID 11685322

IUPAC4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide
SMILESCN(CCCC(=O)N(CCF)CCc1ccc(C2=NCCN2)cc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H29Cl2FN4O3S/c1-30(35(33,34)21-5-2-4-20(25)23(21)26)15-3-6-22(32)31(17-12-27)16-11-18-7-9-19(10-8-18)24-28-13-14-29-24/h2,4-5,7-10H,3,6,11-17H2,1H3,(H,28,29)
InChIKeyMZPMSXLCYVNDSO-UHFFFAOYSA-N
MW543.49 g/mol
LogP3.78
Rot. Bonds12

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

4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide (PubChem CID 11685322) has the molecular formula C24H29Cl2FN4O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide
PubChem CID11685322
Molecular FormulaC24H29Cl2FN4O3S
Molecular Weight543.49 g/mol
Exact Mass542.13
IUPAC Name4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide
SMILESCN(CCCC(=O)N(CCF)CCc1ccc(C2=NCCN2)cc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H29Cl2FN4O3S/c1-30(35(33,34)21-5-2-4-20(25)23(21)26)15-3-6-22(32)31(17-12-27)16-11-18-7-9-19(10-8-18)24-28-13-14-29-24/h2,4-5,7-10H,3,6,11-17H2,1H3,(H,28,29)
InChIKeyMZPMSXLCYVNDSO-UHFFFAOYSA-N
XLogP3.78
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 53.78
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-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide?
The IUPAC name of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide (CID 11685322) is 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide?
The canonical SMILES for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide is CN(CCCC(=O)N(CCF)CCc1ccc(C2=NCCN2)cc1)S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide?
The InChIKey is MZPMSXLCYVNDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2FN4O3S/c1-30(35(33,34)21-5-2-4-20(25)23(21)26)15-3-6-22(32)31(17-12-27)16-11-18-7-9-19(10-8-18)24-28-13-14-29-24/h2,4-5,7-10H,3,6,11-17H2,1H3,(H,28,29).
What are the key properties of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide?
4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide has a molecular weight of 543.49 g/mol, XLogP of 3.78, 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-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2-fluoroethyl)butanamide is sourced from PubChem (CID 11685322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).