3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide

C23H21ClN2O3S2 — CID 16559774

IUPAC3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C23H21ClN2O3S2/c1-26(18-8-5-7-17(24)15-18)31(28,29)19-9-4-6-16(14-19)23(27)25-21-12-13-30-22-11-3-2-10-20(21)22/h2-11,14-15,21H,12-13H2,1H3,(H,25,27)
InChIKeyZHLNVVXEIUKZNN-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.13
Rot. Bonds5

About 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide

3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide (PubChem CID 16559774) has the molecular formula C23H21ClN2O3S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide
PubChem CID16559774
Molecular FormulaC23H21ClN2O3S2
Molecular Weight473.02 g/mol
Exact Mass472.07
IUPAC Name3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C23H21ClN2O3S2/c1-26(18-8-5-7-17(24)15-18)31(28,29)19-9-4-6-16(14-19)23(27)25-21-12-13-30-22-11-3-2-10-20(21)22/h2-11,14-15,21H,12-13H2,1H3,(H,25,27)
InChIKeyZHLNVVXEIUKZNN-UHFFFAOYSA-N
XLogP5.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553641
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999
4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 41041121
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 78783671
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26002414
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7678519
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 42977769
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 41040754

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The IUPAC name of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide (CID 16559774) is 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide.
What is the SMILES notation for 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The canonical SMILES for 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide is CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1.
What is the InChIKey of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The InChIKey is ZHLNVVXEIUKZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S2/c1-26(18-8-5-7-17(24)15-18)31(28,29)19-9-4-6-16(14-19)23(27)25-21-12-13-30-22-11-3-2-10-20(21)22/h2-11,14-15,21H,12-13H2,1H3,(H,25,27).
What are the key properties of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide?
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide has a molecular weight of 473.02 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide is sourced from PubChem (CID 16559774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).