N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H19ClN2O3S2 — CID 4145279

IUPACN-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C21H19ClN2O3S2/c22-15-8-10-16(11-9-15)24-29(26,27)18-6-3-5-17(13-18)23-21(25)20-12-14-4-1-2-7-19(14)28-20/h3,5-6,8-13,24H,1-2,4,7H2,(H,23,25)
InChIKeyCLSOZRUCCMAFPW-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.33
Rot. Bonds5

About N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4145279) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID4145279
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC NameN-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C21H19ClN2O3S2/c22-15-8-10-16(11-9-15)24-29(26,27)18-6-3-5-17(13-18)23-21(25)20-12-14-4-1-2-7-19(14)28-20/h3,5-6,8-13,24H,1-2,4,7H2,(H,23,25)
InChIKeyCLSOZRUCCMAFPW-UHFFFAOYSA-N
XLogP5.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4145279) is N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CLSOZRUCCMAFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c22-15-8-10-16(11-9-15)24-29(26,27)18-6-3-5-17(13-18)23-21(25)20-12-14-4-1-2-7-19(14)28-20/h3,5-6,8-13,24H,1-2,4,7H2,(H,23,25).
What are the key properties of N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 446.98 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4145279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).