4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid

C13H17NO4S2 — CID 107266400

IUPAC4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid
SMILESCSC1(CNS(=O)(=O)c2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C13H17NO4S2/c1-19-13(7-2-8-13)9-14-20(17,18)11-5-3-10(4-6-11)12(15)16/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyAAKOVHMGYOHCLD-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.95
Rot. Bonds6

About 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid

4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid (PubChem CID 107266400) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid
PubChem CID107266400
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid
SMILESCSC1(CNS(=O)(=O)c2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C13H17NO4S2/c1-19-13(7-2-8-13)9-14-20(17,18)11-5-3-10(4-6-11)12(15)16/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyAAKOVHMGYOHCLD-UHFFFAOYSA-N
XLogP1.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819
4-[2-(methylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090703
1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid
CID 107266395
2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
CID 107266428
6-hydrazinyl-N-[(1-methylsulfanylcyclobutyl)methyl]pyridine-3-sulfonamide
CID 114116657
3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 107270940
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid
CID 114116581
5-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106000847
5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]furan-2-carboxylic acid
CID 114115798
6-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]pyridine-3-sulfonamide
CID 107271026
5-(ethylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106090699

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid (CID 107266400) is 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid is CSC1(CNS(=O)(=O)c2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid?
The InChIKey is AAKOVHMGYOHCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-19-13(7-2-8-13)9-14-20(17,18)11-5-3-10(4-6-11)12(15)16/h3-6,14H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid?
4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid has a molecular weight of 315.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107266400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).