4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide

C13H18FNO3S3 — CID 146080228

IUPAC4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C13H18FNO3S3/c1-10-6-11(14)2-3-12(10)21(17,18)15-7-13(16)8-19-4-5-20-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3
InChIKeyYRBSNLJYLVLVSJ-UHFFFAOYSA-N
MW351.49 g/mol
LogP1.62
Rot. Bonds4

About 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide

4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 146080228) has the molecular formula C13H18FNO3S3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID146080228
Molecular FormulaC13H18FNO3S3
Molecular Weight351.49 g/mol
Exact Mass351.04
IUPAC Name4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C13H18FNO3S3/c1-10-6-11(14)2-3-12(10)21(17,18)15-7-13(16)8-19-4-5-20-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3
InChIKeyYRBSNLJYLVLVSJ-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-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

4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
2-bromo-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65110234
N-(2-amino-2-ethylbutyl)-4-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 119990013
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
4-amino-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65102885
2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122783
4-fluoro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102913112
N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114295737
4-fluoro-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]-2-methylbenzenesulfonamide
CID 146075214
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 146080846
2-amino-4-fluoro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
CID 65115559

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide (CID 146080228) is 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC1(O)CSCCSC1.
What is the InChIKey of 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is YRBSNLJYLVLVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S3/c1-10-6-11(14)2-3-12(10)21(17,18)15-7-13(16)8-19-4-5-20-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3.
What are the key properties of 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide?
4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 351.49 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 146080228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).