N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide

C16H17NO2S3 — CID 27658327

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C3SCCS3)c2)cc1
InChIInChI=1S/C16H17NO2S3/c1-12-5-7-15(8-6-12)22(18,19)17-14-4-2-3-13(11-14)16-20-9-10-21-16/h2-8,11,16-17H,9-10H2,1H3
InChIKeyDMTMSPMSKPAWEN-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.27
Rot. Bonds4

About N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 27658327) has the molecular formula C16H17NO2S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID27658327
Molecular FormulaC16H17NO2S3
Molecular Weight351.52 g/mol
Exact Mass351.04
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C3SCCS3)c2)cc1
InChIInChI=1S/C16H17NO2S3/c1-12-5-7-15(8-6-12)22(18,19)17-14-4-2-3-13(11-14)16-20-9-10-21-16/h2-8,11,16-17H,9-10H2,1H3
InChIKeyDMTMSPMSKPAWEN-UHFFFAOYSA-N
XLogP4.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 27658350
4-methyl-N-[3-[(2R)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125424
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
N-[3-(1,3-dithiolan-2-yl)phenyl]-5-ethylthiophene-2-sulfonamide
CID 71890365
5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide
CID 27658375
methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate
CID 91641714
4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide
CID 54015900
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
N-[3-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540803
4-methyl-N-(3-propan-2-ylsulfonylphenyl)benzenesulfonamide
CID 169372431
N-[3-(ethylaminomethyl)phenyl]-4-methylbenzenesulfonamide
CID 43606244
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide (CID 27658327) is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C3SCCS3)c2)cc1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is DMTMSPMSKPAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S3/c1-12-5-7-15(8-6-12)22(18,19)17-14-4-2-3-13(11-14)16-20-9-10-21-16/h2-8,11,16-17H,9-10H2,1H3.
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 351.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 27658327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).