2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide

C20H23ClN2O3S3 — CID 35852240

IUPAC2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C3SCCS3)c2)c1
InChIInChI=1S/C20H23ClN2O3S3/c1-13(2)23(3)29(25,26)16-7-8-18(21)17(12-16)19(24)22-15-6-4-5-14(11-15)20-27-9-10-28-20/h4-8,11-13,20H,9-10H2,1-3H3,(H,22,24)
InChIKeyVTJYEZKTZSVFSS-UHFFFAOYSA-N
MW471.07 g/mol
LogP5.10
Rot. Bonds6

About 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide

2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 35852240) has the molecular formula C20H23ClN2O3S3 and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
PubChem CID35852240
Molecular FormulaC20H23ClN2O3S3
Molecular Weight471.07 g/mol
Exact Mass470.06
IUPAC Name2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C3SCCS3)c2)c1
InChIInChI=1S/C20H23ClN2O3S3/c1-13(2)23(3)29(25,26)16-7-8-18(21)17(12-16)19(24)22-15-6-4-5-14(11-15)20-27-9-10-28-20/h4-8,11-13,20H,9-10H2,1-3H3,(H,22,24)
InChIKeyVTJYEZKTZSVFSS-UHFFFAOYSA-N
XLogP5.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3,5-dimethoxyphenyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55345679
4-(dimethylsulfamoyl)-N-[3-(1,3-dithian-2-yl)phenyl]benzamide
CID 27842666
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 51286285
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[3-(1,3-dithian-2-yl)phenyl]acetamide
CID 27842609
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[4-(triazol-2-yl)phenyl]benzamide
CID 78885098
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 27889138
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55340947
2-chloro-N-(3-cyanophenyl)-5-(dimethylsulfamoyl)benzamide
CID 2707587
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide
CID 26379703
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
CID 51580161
2-chloro-5-(dimethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1310378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
The IUPAC name of 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 35852240) is 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide is CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C3SCCS3)c2)c1.
What is the InChIKey of 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
The InChIKey is VTJYEZKTZSVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S3/c1-13(2)23(3)29(25,26)16-7-8-18(21)17(12-16)19(24)22-15-6-4-5-14(11-15)20-27-9-10-28-20/h4-8,11-13,20H,9-10H2,1-3H3,(H,22,24).
What are the key properties of 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 471.07 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 35852240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).