N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C22H14ClF3N2O3S2 — CID 170943917

IUPACN-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1NS(=O)(=O)c1cccc(Cl)c1)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C22H14ClF3N2O3S2/c23-15-4-3-5-16(12-15)33(30,31)28-18-7-2-1-6-17(18)27-21(29)20-11-13-10-14(22(24,25)26)8-9-19(13)32-20/h1-12,28H,(H,27,29)
InChIKeyJFFMELWDEDWLNV-UHFFFAOYSA-N
MW510.95 g/mol
LogP6.63
Rot. Bonds5

About N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 170943917) has the molecular formula C22H14ClF3N2O3S2 and a molecular weight of 510.95 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID170943917
Molecular FormulaC22H14ClF3N2O3S2
Molecular Weight510.95 g/mol
Exact Mass510.01
IUPAC NameN-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1NS(=O)(=O)c1cccc(Cl)c1)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C22H14ClF3N2O3S2/c23-15-4-3-5-16(12-15)33(30,31)28-18-7-2-1-6-17(18)27-21(29)20-11-13-10-14(22(24,25)26)8-9-19(13)32-20/h1-12,28H,(H,27,29)
InChIKeyJFFMELWDEDWLNV-UHFFFAOYSA-N
XLogP6.63
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55911688
N-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 170943949
N-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 90142340
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide
CID 17015309
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 26593106
5-[benzenesulfonyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 50810605
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(phenylsulfamoyl)benzamide
CID 19257338
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 26593108
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55379359
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 24502255
N-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxamide
CID 10161709

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 170943917) is N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1NS(=O)(=O)c1cccc(Cl)c1)c1cc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JFFMELWDEDWLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O3S2/c23-15-4-3-5-16(12-15)33(30,31)28-18-7-2-1-6-17(18)27-21(29)20-11-13-10-14(22(24,25)26)8-9-19(13)32-20/h1-12,28H,(H,27,29).
What are the key properties of N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 510.95 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 170943917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).