4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid

C12H16N2O6S — CID 114462201

IUPAC4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid
SMILESCOC(=O)NS(=O)(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)13-21(18,19)14(9-5-8-11(15)16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,17)(H,15,16)
InChIKeySXWKBNRIPRGXSR-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.96
Rot. Bonds7

About 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid

4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid (PubChem CID 114462201) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid
PubChem CID114462201
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid
SMILESCOC(=O)NS(=O)(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)13-21(18,19)14(9-5-8-11(15)16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,17)(H,15,16)
InChIKeySXWKBNRIPRGXSR-UHFFFAOYSA-N
XLogP0.96
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
CID 114463509
4-[N-(2-methoxyethylsulfamoyl)anilino]butanoic acid
CID 114814446
methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
CID 114465885
4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
CID 61357397
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
2-[2-amino-N-(methoxycarbonylsulfamoyl)anilino]acetic acid
CID 114461718
3-[ethyl(methoxycarbonylsulfamoyl)amino]propanoic acid
CID 114462295
methyl N-[(2-aminophenyl)-(2-hydroxyethyl)sulfamoyl]carbamate
CID 114461612
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
3-(N-methoxyanilino)propanoic acid
CID 159444920

Frequently Asked Questions

What is the IUPAC name of 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid (CID 114462201) is 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid is COC(=O)NS(=O)(=O)N(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid?
The InChIKey is SXWKBNRIPRGXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-12(17)13-21(18,19)14(9-5-8-11(15)16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid?
4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid is sourced from PubChem (CID 114462201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).