1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide

C25H23ClN2O3S2 — CID 17109024

IUPAC1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1sc2ccc3ccccc3c2c1Cl
InChIInChI=1S/C25H23ClN2O3S2/c26-23-22-20-9-5-4-6-16(20)10-15-21(22)32-24(23)25(29)27-17-11-13-19(14-12-17)33(30,31)28-18-7-2-1-3-8-18/h4-6,9-15,18,28H,1-3,7-8H2,(H,27,29)
InChIKeyPUBUJWKAPLVSJE-UHFFFAOYSA-N
MW499.06 g/mol
LogP6.57
Rot. Bonds5

About 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide

1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide (PubChem CID 17109024) has the molecular formula C25H23ClN2O3S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
PubChem CID17109024
Molecular FormulaC25H23ClN2O3S2
Molecular Weight499.06 g/mol
Exact Mass498.08
IUPAC Name1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1sc2ccc3ccccc3c2c1Cl
InChIInChI=1S/C25H23ClN2O3S2/c26-23-22-20-9-5-4-6-16(20)10-15-21(22)32-24(23)25(29)27-17-11-13-19(14-12-17)33(30,31)28-18-7-2-1-3-8-18/h4-6,9-15,18,28H,1-3,7-8H2,(H,27,29)
InChIKeyPUBUJWKAPLVSJE-UHFFFAOYSA-N
XLogP6.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1015028
1-chloro-N-(4-sulfamoylphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164356
1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164342
3-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 1263674
butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate
CID 19164365
3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55428790
N-[4-(cyclohexylsulfamoyl)phenyl]-2-phenylacetamide
CID 4627278
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3314402
N-[4-(cyclohexylsulfamoyl)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108801114
3-chloro-N-[4-(prop-2-enylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3160838
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
1-benzyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045094

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
The IUPAC name of 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide (CID 17109024) is 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide.
What is the SMILES notation for 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
The canonical SMILES for 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1sc2ccc3ccccc3c2c1Cl.
What is the InChIKey of 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
The InChIKey is PUBUJWKAPLVSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S2/c26-23-22-20-9-5-4-6-16(20)10-15-21(22)32-24(23)25(29)27-17-11-13-19(14-12-17)33(30,31)28-18-7-2-1-3-8-18/h4-6,9-15,18,28H,1-3,7-8H2,(H,27,29).
What are the key properties of 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide?
1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide has a molecular weight of 499.06 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide is sourced from PubChem (CID 17109024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).