N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C26H31F3N2O5S — CID 146062335

IUPACN-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O3S.C2HF3O2/c1-2-3-16-25-23(27)24(14-15-24)20-9-11-21(12-10-20)26-30(28,29)22-13-8-18-6-4-5-7-19(18)17-22;3-2(4,5)1(6)7/h8-13,17,26H,2-7,14-16H2,1H3,(H,25,27);(H,6,7)
InChIKeyWSULJHURALLFQO-UHFFFAOYSA-N
MW540.60 g/mol
LogP4.95
Rot. Bonds8

About N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062335) has the molecular formula C26H31F3N2O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062335
Molecular FormulaC26H31F3N2O5S
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC NameN-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O3S.C2HF3O2/c1-2-3-16-25-23(27)24(14-15-24)20-9-11-21(12-10-20)26-30(28,29)22-13-8-18-6-4-5-7-19(18)17-22;3-2(4,5)1(6)7/h8-13,17,26H,2-7,14-16H2,1H3,(H,25,27);(H,6,7)
InChIKeyWSULJHURALLFQO-UHFFFAOYSA-N
XLogP4.95
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.95
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-propyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062369
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062340
N-(2-methylpropyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062251
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
N-butan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061910
N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822324
N-propyl-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062387
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-butyl-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822226
1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062328

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062335) is N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WSULJHURALLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S.C2HF3O2/c1-2-3-16-25-23(27)24(14-15-24)20-9-11-21(12-10-20)26-30(28,29)22-13-8-18-6-4-5-7-19(18)17-22;3-2(4,5)1(6)7/h8-13,17,26H,2-7,14-16H2,1H3,(H,25,27);(H,6,7).
What are the key properties of N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.60 g/mol, XLogP of 4.95, 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-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).