4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid

C13H17NO4S — CID 81282203

IUPAC4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC2CCCS(=O)(=O)C2)ccc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-7-10(4-5-12(9)13(15)16)14-11-3-2-6-19(17,18)8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyVKNWMSMLGCPQKM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.68
Rot. Bonds3

About 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid

4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid (PubChem CID 81282203) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
PubChem CID81282203
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC2CCCS(=O)(=O)C2)ccc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-7-10(4-5-12(9)13(15)16)14-11-3-2-6-19(17,18)8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyVKNWMSMLGCPQKM-UHFFFAOYSA-N
XLogP1.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-dioxothian-4-yl)amino]-2-methylbenzoic acid
CID 81282018
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
CID 104528875
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
CID 63924747
2-methyl-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541219
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891
4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81282708
1-[5-[(1,1-dioxothian-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone
CID 63911652
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
5-(cyclohexylamino)-2-methylbenzoic acid
CID 82932718

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid (CID 81282203) is 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid is Cc1cc(NC2CCCS(=O)(=O)C2)ccc1C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid?
The InChIKey is VKNWMSMLGCPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-7-10(4-5-12(9)13(15)16)14-11-3-2-6-19(17,18)8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid?
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 81282203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).