3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid

C13H17ClN2O4S — CID 90873558

IUPAC3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid
SMILESC=CN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-3-5-6-16(4-2)10-7-9(13(17)18)8-11(12(10)14)21(15,19)20/h4,7-8H,2-3,5-6H2,1H3,(H,17,18)(H2,15,19,20)
InChIKeyBBEQEJKFJJFPGH-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.44
Rot. Bonds7

About 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid

3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid (PubChem CID 90873558) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid
PubChem CID90873558
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid
SMILESC=CN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-3-5-6-16(4-2)10-7-9(13(17)18)8-11(12(10)14)21(15,19)20/h4,7-8H,2-3,5-6H2,1H3,(H,17,18)(H2,15,19,20)
InChIKeyBBEQEJKFJJFPGH-UHFFFAOYSA-N
XLogP2.44
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid
CID 58033617
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid
CID 90918134
3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid
CID 91407573
3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide
CID 70453156
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
3-butoxy-4-methyl-5-sulfamoylbenzoic acid
CID 119091613
3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid
CID 91493377
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
5-acetyl-3-[butyl(methyl)amino]-2-phenylbenzenesulfonamide
CID 91439497

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid?
The IUPAC name of 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid (CID 90873558) is 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid is C=CN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid?
The InChIKey is BBEQEJKFJJFPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-3-5-6-16(4-2)10-7-9(13(17)18)8-11(12(10)14)21(15,19)20/h4,7-8H,2-3,5-6H2,1H3,(H,17,18)(H2,15,19,20).
What are the key properties of 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid?
3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid has a molecular weight of 332.81 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid is sourced from PubChem (CID 90873558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).