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

C25H31F3N2O5S — CID 146062332

IUPACN-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O3S.C2HF3O2/c1-4-5-16-24-22(26)23(14-15-23)19-8-10-20(11-9-19)25-29(27,28)21-12-6-18(7-13-21)17(2)3;3-2(4,5)1(6)7/h6-13,17,25H,4-5,14-16H2,1-3H3,(H,24,26);(H,6,7)
InChIKeyHSCBBDRMLBBECE-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.19
Rot. Bonds9

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

N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062332) has the molecular formula C25H31F3N2O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062332
Molecular FormulaC25H31F3N2O5S
Molecular Weight528.59 g/mol
Exact Mass528.19
IUPAC NameN-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O3S.C2HF3O2/c1-4-5-16-24-22(26)23(14-15-23)19-8-10-20(11-9-19)25-29(27,28)21-12-6-18(7-13-21)17(2)3;3-2(4,5)1(6)7/h6-13,17,25H,4-5,14-16H2,1-3H3,(H,24,26);(H,6,7)
InChIKeyHSCBBDRMLBBECE-UHFFFAOYSA-N
XLogP5.19
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.19
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-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378339
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062320
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-(2-methylpropyl)phenyl]sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822340
N-(2-morpholin-4-ylethyl)-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062183
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
N-butyl-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822226
N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061781
1-[4-[(4-ethylphenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062254
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062332) is N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSCBBDRMLBBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S.C2HF3O2/c1-4-5-16-24-22(26)23(14-15-23)19-8-10-20(11-9-19)25-29(27,28)21-12-6-18(7-13-21)17(2)3;3-2(4,5)1(6)7/h6-13,17,25H,4-5,14-16H2,1-3H3,(H,24,26);(H,6,7).
What are the key properties of N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).