4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid

C14H20N2O4S — CID 132650504

IUPAC4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)CC
InChIInChI=1S/C14H20N2O4S/c1-4-8-15-21(19,20)13-9-11(14(17)18)6-7-12(13)16-10(3)5-2/h4,6-7,9-10,15-16H,1,5,8H2,2-3H3,(H,17,18)
InChIKeyYTHMCQOCUQDQDY-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.06
Rot. Bonds8

About 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid

4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid (PubChem CID 132650504) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
PubChem CID132650504
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)CC
InChIInChI=1S/C14H20N2O4S/c1-4-8-15-21(19,20)13-9-11(14(17)18)6-7-12(13)16-10(3)5-2/h4,6-7,9-10,15-16H,1,5,8H2,2-3H3,(H,17,18)
InChIKeyYTHMCQOCUQDQDY-UHFFFAOYSA-N
XLogP2.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
CID 99978274
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The IUPAC name of 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid (CID 132650504) is 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid is C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)CC.
What is the InChIKey of 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The InChIKey is YTHMCQOCUQDQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-8-15-21(19,20)13-9-11(14(17)18)6-7-12(13)16-10(3)5-2/h4,6-7,9-10,15-16H,1,5,8H2,2-3H3,(H,17,18).
What are the key properties of 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid is sourced from PubChem (CID 132650504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).