N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide

C13H20N2O2S2 — CID 79957384

IUPACN-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide
SMILESCC1SCCCC1Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O2S2/c1-10-13(4-3-9-18-10)14-11-5-7-12(8-6-11)15-19(2,16)17/h5-8,10,13-15H,3-4,9H2,1-2H3
InChIKeyWWLXVDUFENQLEP-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.75
Rot. Bonds4

About N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide

N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide (PubChem CID 79957384) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide
PubChem CID79957384
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC NameN-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide
SMILESCC1SCCCC1Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O2S2/c1-10-13(4-3-9-18-10)14-11-5-7-12(8-6-11)15-19(2,16)17/h5-8,10,13-15H,3-4,9H2,1-2H3
InChIKeyWWLXVDUFENQLEP-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide (CID 79957384) is N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide is CC1SCCCC1Nc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide?
The InChIKey is WWLXVDUFENQLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10-13(4-3-9-18-10)14-11-5-7-12(8-6-11)15-19(2,16)17/h5-8,10,13-15H,3-4,9H2,1-2H3.
What are the key properties of N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide?
N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 79957384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).