N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide

C17H17NO3S3 — CID 27889138

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cccc(C3SCCS3)c2)c1
InChIInChI=1S/C17H17NO3S3/c1-24(20,21)15-7-3-4-12(11-15)16(19)18-14-6-2-5-13(10-14)17-22-8-9-23-17/h2-7,10-11,17H,8-9H2,1H3,(H,18,19)
InChIKeyNMIUIUGJBUPAEN-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.82
Rot. Bonds4

About N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide (PubChem CID 27889138) has the molecular formula C17H17NO3S3 and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
PubChem CID27889138
Molecular FormulaC17H17NO3S3
Molecular Weight379.53 g/mol
Exact Mass379.04
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cccc(C3SCCS3)c2)c1
InChIInChI=1S/C17H17NO3S3/c1-24(20,21)15-7-3-4-12(11-15)16(19)18-14-6-2-5-13(10-14)17-22-8-9-23-17/h2-7,10-11,17H,8-9H2,1H3,(H,18,19)
InChIKeyNMIUIUGJBUPAEN-UHFFFAOYSA-N
XLogP3.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-iodophenyl)-3-methylsulfonylbenzamide
CID 16545735
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
4-(dimethylsulfamoyl)-N-[3-(1,3-dithian-2-yl)phenyl]benzamide
CID 27842666
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
3-(cyclopropanecarbonylamino)-N-(3-methylsulfonylphenyl)benzamide
CID 33156436
3-(cyclopropylsulfamoyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxybenzamide
CID 26381192
N-[3-(methoxymethyl)phenyl]-3-methylsulfonylbenzamide
CID 33099883
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 71885645
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 26380377
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 27889296
3-methylsulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 7565696

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide (CID 27889138) is N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)Nc2cccc(C3SCCS3)c2)c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide?
The InChIKey is NMIUIUGJBUPAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S3/c1-24(20,21)15-7-3-4-12(11-15)16(19)18-14-6-2-5-13(10-14)17-22-8-9-23-17/h2-7,10-11,17H,8-9H2,1H3,(H,18,19).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide has a molecular weight of 379.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 27889138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).