4-benzyl-3-butyl-5-sulfamoylbenzoic acid

C18H21NO4S — CID 154132980

IUPAC4-benzyl-3-butyl-5-sulfamoylbenzoic acid
SMILESCCCCc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-2-3-9-14-11-15(18(20)21)12-17(24(19,22)23)16(14)10-13-7-5-4-6-8-13/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyLVBUJNCDSYAPTH-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.97
Rot. Bonds7

About 4-benzyl-3-butyl-5-sulfamoylbenzoic acid

4-benzyl-3-butyl-5-sulfamoylbenzoic acid (PubChem CID 154132980) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-benzyl-3-butyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-3-butyl-5-sulfamoylbenzoic acid
PubChem CID154132980
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-benzyl-3-butyl-5-sulfamoylbenzoic acid
SMILESCCCCc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-2-3-9-14-11-15(18(20)21)12-17(24(19,22)23)16(14)10-13-7-5-4-6-8-13/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyLVBUJNCDSYAPTH-UHFFFAOYSA-N
XLogP2.97
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate
CID 21440213
4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
CID 154087770
4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid
CID 21440217
2-benzyl-3-butyl-5-phenylphenol
CID 122215944
4-benzyl-5-butyl-3-methyl-2-phenylphenol
CID 10359307
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129
2-benzyl-3-butoxy-5-formylbenzenesulfonamide
CID 54156767
2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
CID 54097072
6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-butyl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-benzyl-3-butyl-5-sulfamoylbenzoic acid (CID 154132980) is 4-benzyl-3-butyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-benzyl-3-butyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-benzyl-3-butyl-5-sulfamoylbenzoic acid is CCCCc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-butyl-5-sulfamoylbenzoic acid?
The InChIKey is LVBUJNCDSYAPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-3-9-14-11-15(18(20)21)12-17(24(19,22)23)16(14)10-13-7-5-4-6-8-13/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of 4-benzyl-3-butyl-5-sulfamoylbenzoic acid?
4-benzyl-3-butyl-5-sulfamoylbenzoic acid has a molecular weight of 347.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-butyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 154132980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).