4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid

C15H24N2O6S — CID 99978969

IUPAC4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)COC
InChIInChI=1S/C15H24N2O6S/c1-11(10-23-3)17-13-6-5-12(15(18)19)9-14(13)24(20,21)16-7-4-8-22-2/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyIPMRHWDHDVZGNR-NSHDSACASA-N
MW360.43 g/mol
LogP1.15
Rot. Bonds11

About 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid

4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid (PubChem CID 99978969) has the molecular formula C15H24N2O6S and a molecular weight of 360.43 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
PubChem CID99978969
Molecular FormulaC15H24N2O6S
Molecular Weight360.43 g/mol
Exact Mass360.14
IUPAC Name4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)COC
InChIInChI=1S/C15H24N2O6S/c1-11(10-23-3)17-13-6-5-12(15(18)19)9-14(13)24(20,21)16-7-4-8-22-2/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyIPMRHWDHDVZGNR-NSHDSACASA-N
XLogP1.15
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
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-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid?
The IUPAC name of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid (CID 99978969) is 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid is COCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)COC.
What is the InChIKey of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid?
The InChIKey is IPMRHWDHDVZGNR-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O6S/c1-11(10-23-3)17-13-6-5-12(15(18)19)9-14(13)24(20,21)16-7-4-8-22-2/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid?
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid has a molecular weight of 360.43 g/mol, XLogP of 1.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99978969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).