N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N2O6S — CID 146062320

IUPACN-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O4S.C2HF3O2/c1-3-4-15-22-20(24)21(13-14-21)16-5-7-17(8-6-16)23-28(25,26)19-11-9-18(27-2)10-12-19;3-2(4,5)1(6)7/h5-12,23H,3-4,13-15H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyPHBOWRGPTYDMCA-UHFFFAOYSA-N
MW516.54 g/mol
LogP4.08
Rot. Bonds9

About N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062320) has the molecular formula C23H27F3N2O6S and a molecular weight of 516.54 g/mol. Its IUPAC name is N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062320
Molecular FormulaC23H27F3N2O6S
Molecular Weight516.54 g/mol
Exact Mass516.15
IUPAC NameN-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O4S.C2HF3O2/c1-3-4-15-22-20(24)21(13-14-21)16-5-7-17(8-6-16)23-28(25,26)19-11-9-18(27-2)10-12-19;3-2(4,5)1(6)7/h5-12,23H,3-4,13-15H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyPHBOWRGPTYDMCA-UHFFFAOYSA-N
XLogP4.08
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061782
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062332
N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062335
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062143
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062147
N-propyl-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062387
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062340
1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062286
N-butyl-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822226
N-butyl-1-[4-[[4-(2-methylpropyl)phenyl]sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822340
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062034
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378339

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062320) is N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHBOWRGPTYDMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S.C2HF3O2/c1-3-4-15-22-20(24)21(13-14-21)16-5-7-17(8-6-16)23-28(25,26)19-11-9-18(27-2)10-12-19;3-2(4,5)1(6)7/h5-12,23H,3-4,13-15H2,1-2H3,(H,22,24);(H,6,7).
What are the key properties of N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).