4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide

C12H18N2O3S2 — CID 54981628

IUPAC4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1CCS(=O)CC1
InChIInChI=1S/C12H18N2O3S2/c1-9-2-3-11(19(13,16)17)8-12(9)14-10-4-6-18(15)7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H2,13,16,17)
InChIKeyMTELWRFOABKXSA-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.97
Rot. Bonds3

About 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide

4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide (PubChem CID 54981628) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide
PubChem CID54981628
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1CCS(=O)CC1
InChIInChI=1S/C12H18N2O3S2/c1-9-2-3-11(19(13,16)17)8-12(9)14-10-4-6-18(15)7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H2,13,16,17)
InChIKeyMTELWRFOABKXSA-UHFFFAOYSA-N
XLogP0.97
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-5-methylsulfonylphenyl)-1-oxothian-4-amine
CID 54981615
3-[(3,5-dimethylcyclohexyl)amino]-4-methylbenzenesulfonamide
CID 64753179
4-(2-methyl-5-sulfamoylanilino)piperidine-1-carboxamide
CID 43790791
3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzenesulfonamide
CID 55158540
3-[(3-methoxycyclohexyl)amino]-4-methylbenzenesulfonamide
CID 106871906
4-methyl-3-(thian-3-ylamino)benzenesulfonamide
CID 55129972
N-[4-methyl-3-[(1-oxothian-4-yl)amino]phenyl]acetamide
CID 54981288
4-methyl-N-(1-oxothian-4-yl)pyridin-3-amine
CID 63329562
3-(cyclopropylamino)-4-methoxybenzenesulfonamide
CID 103439129
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
CID 43744289
2-bromo-N-(1-oxothian-4-yl)-5-sulfamoylbenzamide
CID 115886717
2-chloro-N-(1-oxothian-4-yl)-5-sulfamoylbenzamide
CID 104599733

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide (CID 54981628) is 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NC1CCS(=O)CC1.
What is the InChIKey of 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide?
The InChIKey is MTELWRFOABKXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-9-2-3-11(19(13,16)17)8-12(9)14-10-4-6-18(15)7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H2,13,16,17).
What are the key properties of 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide?
4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 54981628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).