1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C24H29F3N2O5S — CID 146062083

IUPAC1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O3S.C2HF3O2/c1-5-23-20(25)22(14-15-22)17-6-10-18(11-7-17)24-28(26,27)19-12-8-16(9-13-19)21(2,3)4;3-2(4,5)1(6)7/h6-13,24H,5,14-15H2,1-4H3,(H,23,25);(H,6,7)
InChIKeyOFCXWJAHQDALRQ-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062083) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062083
Molecular FormulaC24H29F3N2O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Name1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O3S.C2HF3O2/c1-5-23-20(25)22(14-15-22)17-6-10-18(11-7-17)24-28(26,27)19-12-8-16(9-13-19)21(2,3)4;3-2(4,5)1(6)7/h6-13,24H,5,14-15H2,1-4H3,(H,23,25);(H,6,7)
InChIKeyOFCXWJAHQDALRQ-UHFFFAOYSA-N
XLogP4.59
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide
CID 50822304
N-propyl-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062387
1-[4-[(4-ethylphenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062254
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 50820388
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062320
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062332
1-[4-(benzenesulfonamido)phenyl]-N-butan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061902
N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061781
N-propyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062369
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropane-1-carboxamide
CID 92880218
N-benzyl-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061872
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062034

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062083) is 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OFCXWJAHQDALRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.C2HF3O2/c1-5-23-20(25)22(14-15-22)17-6-10-18(11-7-17)24-28(26,27)19-12-8-16(9-13-19)21(2,3)4;3-2(4,5)1(6)7/h6-13,24H,5,14-15H2,1-4H3,(H,23,25);(H,6,7).
What are the key properties of 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-ethylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).