4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid

About 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid

4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 69424719) has the molecular formula C26H32ClF3N4O6S and a molecular weight of 621.08 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID	69424719
Molecular Formula	C26H32ClF3N4O6S
Molecular Weight	621.08 g/mol
Exact Mass	620.17
IUPAC Name	4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
SMILES	COc1ccc(Cl)cc1S(=O)(=O)CNCCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1.O=C(O)C(F)(F)F
InChI	InChI=1S/C24H31ClN4O4S.C2HF3O2/c1-29(15-11-18-5-7-19(8-6-18)24-27-13-14-28-24)23(30)4-3-12-26-17-34(31,32)22-16-20(25)9-10-21(22)33-2;3-2(4,5)1(6)7/h5-10,16,26H,3-4,11-15,17H2,1-2H3,(H,27,28);(H,6,7)
InChIKey	VWLAILRZMIMTJA-UHFFFAOYSA-N
XLogP	3.13
TPSA	137.40 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.08
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid (CID 69424719) is 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid is COc1ccc(Cl)cc1S(=O)(=O)CNCCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is VWLAILRZMIMTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S.C2HF3O2/c1-29(15-11-18-5-7-19(8-6-18)24-27-13-14-28-24)23(30)4-3-12-26-17-34(31,32)22-16-20(25)9-10-21(22)33-2;3-2(4,5)1(6)7/h5-10,16,26H,3-4,11-15,17H2,1-2H3,(H,27,28);(H,6,7).

What are the key properties of 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 621.08 g/mol, XLogP of 3.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69424719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).