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

C18H28N2O5S — CID 99978489

IUPAC3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
SMILESCOC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCCCC1
InChIInChI=1S/C18H28N2O5S/c1-13(12-25-2)19-16-10-9-14(18(21)22)11-17(16)26(23,24)20-15-7-5-3-4-6-8-15/h9-11,13,15,19-20H,3-8,12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeySYDXGAHCWRYBOT-ZDUSSCGKSA-N
MW384.50 g/mol
LogP2.83
Rot. Bonds8

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

3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid (PubChem CID 99978489) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
PubChem CID99978489
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
SMILESCOC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCCCC1
InChIInChI=1S/C18H28N2O5S/c1-13(12-25-2)19-16-10-9-14(18(21)22)11-17(16)26(23,24)20-15-7-5-3-4-6-8-15/h9-11,13,15,19-20H,3-8,12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeySYDXGAHCWRYBOT-ZDUSSCGKSA-N
XLogP2.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
CID 99978274
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
4-(cyclopentylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981122
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
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-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084

Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
The IUPAC name of 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid (CID 99978489) is 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid is COC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCCCC1.
What is the InChIKey of 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
The InChIKey is SYDXGAHCWRYBOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-13(12-25-2)19-16-10-9-14(18(21)22)11-17(16)26(23,24)20-15-7-5-3-4-6-8-15/h9-11,13,15,19-20H,3-8,12H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid has a molecular weight of 384.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 99978489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).