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

C23H26BrF3N2O5S2 — CID 146062092

IUPAC1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCC(NC(=O)C2(c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25BrN2O3S2.C2HF3O2/c1-14-2-6-16(7-3-14)23-20(25)21(12-13-21)15-4-8-17(9-5-15)24-29(26,27)19-11-10-18(22)28-19;3-2(4,5)1(6)7/h4-5,8-11,14,16,24H,2-3,6-7,12-13H2,1H3,(H,23,25);(H,6,7)
InChIKeyBFWGPJVJKHXKTE-UHFFFAOYSA-N
MW611.50 g/mol
LogP5.67
Rot. Bonds6

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

1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062092) has the molecular formula C23H26BrF3N2O5S2 and a molecular weight of 611.50 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062092
Molecular FormulaC23H26BrF3N2O5S2
Molecular Weight611.50 g/mol
Exact Mass610.04
IUPAC Name1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCC(NC(=O)C2(c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25BrN2O3S2.C2HF3O2/c1-14-2-6-16(7-3-14)23-20(25)21(12-13-21)15-4-8-17(9-5-15)24-29(26,27)19-11-10-18(22)28-19;3-2(4,5)1(6)7/h4-5,8-11,14,16,24H,2-3,6-7,12-13H2,1H3,(H,23,25);(H,6,7)
InChIKeyBFWGPJVJKHXKTE-UHFFFAOYSA-N
XLogP5.67
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062092) is 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CC1CCC(NC(=O)C2(c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BFWGPJVJKHXKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S2.C2HF3O2/c1-14-2-6-16(7-3-14)23-20(25)21(12-13-21)15-4-8-17(9-5-15)24-29(26,27)19-11-10-18(22)28-19;3-2(4,5)1(6)7/h4-5,8-11,14,16,24H,2-3,6-7,12-13H2,1H3,(H,23,25);(H,6,7).
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.50 g/mol, XLogP of 5.67, 6 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-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).