4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid

C14H20N2O5S — CID 132651311

IUPAC4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)COC
InChIInChI=1S/C14H20N2O5S/c1-4-7-15-22(19,20)13-8-11(14(17)18)5-6-12(13)16-10(2)9-21-3/h4-6,8,10,15-16H,1,7,9H2,2-3H3,(H,17,18)
InChIKeyOVBCRBUSXKCAQI-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.30
Rot. Bonds9

About 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid

4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid (PubChem CID 132651311) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
PubChem CID132651311
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)COC
InChIInChI=1S/C14H20N2O5S/c1-4-7-15-22(19,20)13-8-11(14(17)18)5-6-12(13)16-10(2)9-21-3/h4-6,8,10,15-16H,1,7,9H2,2-3H3,(H,17,18)
InChIKeyOVBCRBUSXKCAQI-UHFFFAOYSA-N
XLogP1.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid
CID 99981112
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
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
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The IUPAC name of 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid (CID 132651311) is 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid is C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)COC.
What is the InChIKey of 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The InChIKey is OVBCRBUSXKCAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-7-15-22(19,20)13-8-11(14(17)18)5-6-12(13)16-10(2)9-21-3/h4-6,8,10,15-16H,1,7,9H2,2-3H3,(H,17,18).
What are the key properties of 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid is sourced from PubChem (CID 132651311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).