1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C22H23F3N2O6S — CID 146062136

IUPAC1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O4S.C2HF3O2/c1-3-13-21-19(23)20(11-12-20)15-7-9-16(10-8-15)22-27(24,25)18-6-4-5-17(14-18)26-2;3-2(4,5)1(6)7/h3-10,14,22H,1,11-13H2,2H3,(H,21,23);(H,6,7)
InChIKeyQBAPXIWGQNESAT-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.46
Rot. Bonds8

About 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062136) has the molecular formula C22H23F3N2O6S and a molecular weight of 500.50 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062136
Molecular FormulaC22H23F3N2O6S
Molecular Weight500.50 g/mol
Exact Mass500.12
IUPAC Name1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O4S.C2HF3O2/c1-3-13-21-19(23)20(11-12-20)15-7-9-16(10-8-15)22-27(24,25)18-6-4-5-17(14-18)26-2;3-2(4,5)1(6)7/h3-10,14,22H,1,11-13H2,2H3,(H,21,23);(H,6,7)
InChIKeyQBAPXIWGQNESAT-UHFFFAOYSA-N
XLogP3.46
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061924
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062195
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062005
1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclobutane-1-carboxamide
CID 50827173
N-prop-2-enyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide
CID 50822133
1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822332
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062320
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062340
1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061782
1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822271
1-[4-[[4-(2-methylpropyl)phenyl]sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822174
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide
CID 46378229

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062136) is 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QBAPXIWGQNESAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S.C2HF3O2/c1-3-13-21-19(23)20(11-12-20)15-7-9-16(10-8-15)22-27(24,25)18-6-4-5-17(14-18)26-2;3-2(4,5)1(6)7/h3-10,14,22H,1,11-13H2,2H3,(H,21,23);(H,6,7).
What are the key properties of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).