N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine

C13H19NO3S2 — CID 54981615

IUPACN-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine
SMILESCc1ccc(S(C)(=O)=O)cc1NC1CCS(=O)CC1
InChIInChI=1S/C13H19NO3S2/c1-10-3-4-12(19(2,16)17)9-13(10)14-11-5-7-18(15)8-6-11/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyIIYJHMJVMNJIHB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.72
Rot. Bonds3

About N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine

N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine (PubChem CID 54981615) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine
PubChem CID54981615
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC NameN-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine
SMILESCc1ccc(S(C)(=O)=O)cc1NC1CCS(=O)CC1
InChIInChI=1S/C13H19NO3S2/c1-10-3-4-12(19(2,16)17)9-13(10)14-11-5-7-18(15)8-6-11/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyIIYJHMJVMNJIHB-UHFFFAOYSA-N
XLogP1.72
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide
CID 54981628
N-(2-methyl-5-methylsulfonylphenyl)oxan-4-amine
CID 43685079
N-(3-methoxycyclohexyl)-2-methyl-5-methylsulfonylaniline
CID 106871684
N-[4-methyl-3-[(1-oxothian-4-yl)amino]phenyl]acetamide
CID 54981288
N-(2-methylsulfonylphenyl)-1-oxothian-4-amine
CID 54981813
4-methyl-N-(1-oxothian-4-yl)pyridin-3-amine
CID 63329562
2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43685145
N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine
CID 54981964
N-(2,2-dimethylcyclopentyl)-2-methyl-5-methylsulfonylaniline
CID 79860379
N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
CID 43685183
N-(dicyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
CID 43685167
N,4-dimethyl-3-(thian-4-ylamino)benzenesulfonamide
CID 43752109

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine?
The IUPAC name of N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine (CID 54981615) is N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine is Cc1ccc(S(C)(=O)=O)cc1NC1CCS(=O)CC1.
What is the InChIKey of N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine?
The InChIKey is IIYJHMJVMNJIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-10-3-4-12(19(2,16)17)9-13(10)14-11-5-7-18(15)8-6-11/h3-4,9,11,14H,5-8H2,1-2H3.
What are the key properties of N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine?
N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine has a molecular weight of 301.43 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine is sourced from PubChem (CID 54981615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).