4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

C24H28ClF3N4O3S — CID 58638682

IUPAC4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H28ClF3N4O3S/c1-31(15-11-17-5-7-18(8-6-17)23-29-12-13-30-23)22(33)4-3-14-32(2)36(34,35)21-10-9-19(16-20(21)25)24(26,27)28/h5-10,16H,3-4,11-15H2,1-2H3,(H,29,30)
InChIKeyRVDQHJCGFAWDNH-UHFFFAOYSA-N
MW545.03 g/mol
LogP3.81
Rot. Bonds10

About 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (PubChem CID 58638682) has the molecular formula C24H28ClF3N4O3S and a molecular weight of 545.03 g/mol. Its IUPAC name is 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
PubChem CID58638682
Molecular FormulaC24H28ClF3N4O3S
Molecular Weight545.03 g/mol
Exact Mass544.15
IUPAC Name4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H28ClF3N4O3S/c1-31(15-11-17-5-7-18(8-6-17)23-29-12-13-30-23)22(33)4-3-14-32(2)36(34,35)21-10-9-19(16-20(21)25)24(26,27)28/h5-10,16H,3-4,11-15H2,1-2H3,(H,29,30)
InChIKeyRVDQHJCGFAWDNH-UHFFFAOYSA-N
XLogP3.81
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.03
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The IUPAC name of 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (CID 58638682) is 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The canonical SMILES for 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The InChIKey is RVDQHJCGFAWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O3S/c1-31(15-11-17-5-7-18(8-6-17)23-29-12-13-30-23)22(33)4-3-14-32(2)36(34,35)21-10-9-19(16-20(21)25)24(26,27)28/h5-10,16H,3-4,11-15H2,1-2H3,(H,29,30).
What are the key properties of 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide has a molecular weight of 545.03 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is sourced from PubChem (CID 58638682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).