1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C20H22BrF3N2O5S2 — CID 146062328

IUPAC1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21BrN2O3S2.C2HF3O2/c1-2-3-12-20-17(22)18(10-11-18)13-4-6-14(7-5-13)21-26(23,24)16-9-8-15(19)25-16;3-2(4,5)1(6)7/h4-9,21H,2-3,10-12H2,1H3,(H,20,22);(H,6,7)
InChIKeyJHOWPGIDGFFMEW-UHFFFAOYSA-N
MW571.44 g/mol
LogP4.89
Rot. Bonds8

About 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062328) has the molecular formula C20H22BrF3N2O5S2 and a molecular weight of 571.44 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062328
Molecular FormulaC20H22BrF3N2O5S2
Molecular Weight571.44 g/mol
Exact Mass570.01
IUPAC Name1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21BrN2O3S2.C2HF3O2/c1-2-3-12-20-17(22)18(10-11-18)13-4-6-14(7-5-13)21-26(23,24)16-9-8-15(19)25-16;3-2(4,5)1(6)7/h4-9,21H,2-3,10-12H2,1H3,(H,20,22);(H,6,7)
InChIKeyJHOWPGIDGFFMEW-UHFFFAOYSA-N
XLogP4.89
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062328) is 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JHOWPGIDGFFMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S2.C2HF3O2/c1-2-3-12-20-17(22)18(10-11-18)13-4-6-14(7-5-13)21-26(23,24)16-9-8-15(19)25-16;3-2(4,5)1(6)7/h4-9,21H,2-3,10-12H2,1H3,(H,20,22);(H,6,7).
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.44 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-butylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).