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

C23H27Cl2F3N4O5S2 — CID 69426933

IUPAC4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26Cl2N4O3S2.C2HF3O2/c1-27(12-8-15-4-6-16(7-5-15)21-25-10-11-26-21)18(28)3-2-9-24-14-32(29,30)19-13-17(22)20(23)31-19;3-2(4,5)1(6)7/h4-7,13,24H,2-3,8-12,14H2,1H3,(H,25,26);(H,6,7)
InChIKeyXYJRSYNMYHOVEN-UHFFFAOYSA-N
MW631.53 g/mol
LogP3.84
Rot. Bonds11

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

4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 69426933) has the molecular formula C23H27Cl2F3N4O5S2 and a molecular weight of 631.53 g/mol. Its IUPAC name is 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID69426933
Molecular FormulaC23H27Cl2F3N4O5S2
Molecular Weight631.53 g/mol
Exact Mass630.08
IUPAC Name4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26Cl2N4O3S2.C2HF3O2/c1-27(12-8-15-4-6-16(7-5-15)21-25-10-11-26-21)18(28)3-2-9-24-14-32(29,30)19-13-17(22)20(23)31-19;3-2(4,5)1(6)7/h4-7,13,24H,2-3,8-12,14H2,1H3,(H,25,26);(H,6,7)
InChIKeyXYJRSYNMYHOVEN-UHFFFAOYSA-N
XLogP3.84
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.53
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dichlorothiophen-2-yl)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-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid (CID 69426933) is 4-[(4,5-dichlorothiophen-2-yl)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-[(4,5-dichlorothiophen-2-yl)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-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XYJRSYNMYHOVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S2.C2HF3O2/c1-27(12-8-15-4-6-16(7-5-15)21-25-10-11-26-21)18(28)3-2-9-24-14-32(29,30)19-13-17(22)20(23)31-19;3-2(4,5)1(6)7/h4-7,13,24H,2-3,8-12,14H2,1H3,(H,25,26);(H,6,7).
What are the key properties of 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?
4-[(4,5-dichlorothiophen-2-yl)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 631.53 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dichlorothiophen-2-yl)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 69426933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).