N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N2O5S — CID 146062340

IUPACN-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3S.C2HF3O2/c1-3-4-14-22-20(24)21(12-13-21)17-8-10-18(11-9-17)23-27(25,26)19-7-5-6-16(2)15-19;3-2(4,5)1(6)7/h5-11,15,23H,3-4,12-14H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyGFQQFSJASZGUPU-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.38
Rot. Bonds8

About N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062340) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062340
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC NameN-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3S.C2HF3O2/c1-3-4-14-22-20(24)21(12-13-21)17-8-10-18(11-9-17)23-27(25,26)19-7-5-6-16(2)15-19;3-2(4,5)1(6)7/h5-11,15,23H,3-4,12-14H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyGFQQFSJASZGUPU-UHFFFAOYSA-N
XLogP4.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062335
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062332
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062320
N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822324
N-butyl-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822226
N-propyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062369
N-propyl-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062387
1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062328
1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062380
N-butyl-1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822427
N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061887
N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061781

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062340) is N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GFQQFSJASZGUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S.C2HF3O2/c1-3-4-14-22-20(24)21(12-13-21)17-8-10-18(11-9-17)23-27(25,26)19-7-5-6-16(2)15-19;3-2(4,5)1(6)7/h5-11,15,23H,3-4,12-14H2,1-2H3,(H,22,24);(H,6,7).
What are the key properties of N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).