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

C22H24BrF3N2O6S — CID 146062143

IUPAC1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23BrN2O4S.C2HF3O2/c1-27-14-2-13-22-19(24)20(11-12-20)15-3-7-17(8-4-15)23-28(25,26)18-9-5-16(21)6-10-18;3-2(4,5)1(6)7/h3-10,23H,2,11-14H2,1H3,(H,22,24);(H,6,7)
InChIKeyAWSXCNICAOQTRG-UHFFFAOYSA-N
MW581.41 g/mol
LogP4.07
Rot. Bonds9

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

1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062143) has the molecular formula C22H24BrF3N2O6S and a molecular weight of 581.41 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062143
Molecular FormulaC22H24BrF3N2O6S
Molecular Weight581.41 g/mol
Exact Mass580.05
IUPAC Name1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23BrN2O4S.C2HF3O2/c1-27-14-2-13-22-19(24)20(11-12-20)15-3-7-17(8-4-15)23-28(25,26)18-9-5-16(21)6-10-18;3-2(4,5)1(6)7/h3-10,23H,2,11-14H2,1H3,(H,22,24);(H,6,7)
InChIKeyAWSXCNICAOQTRG-UHFFFAOYSA-N
XLogP4.07
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.41
LogP ≤ 54.07
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-bromophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062034
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062147
1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062148
1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 50827004
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-propyl-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062387
1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061782
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 50822392
N-(2-methoxyethyl)-1-[4-[[4-(2-methylpropyl)phenyl]sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822214
N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062335
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 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062143) is 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is COCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AWSXCNICAOQTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S.C2HF3O2/c1-27-14-2-13-22-19(24)20(11-12-20)15-3-7-17(8-4-15)23-28(25,26)18-9-5-16(21)6-10-18;3-2(4,5)1(6)7/h3-10,23H,2,11-14H2,1H3,(H,22,24);(H,6,7).
What are the key properties of 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.41 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).