3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid

C17H24N2O5S — CID 99978317

IUPAC3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NC[C@@H]2CCCO2)c(S(=O)(=O)NC2CCCC2)c1
InChIInChI=1S/C17H24N2O5S/c20-17(21)12-7-8-15(18-11-14-6-3-9-24-14)16(10-12)25(22,23)19-13-4-1-2-5-13/h7-8,10,13-14,18-19H,1-6,9,11H2,(H,20,21)/t14-/m0/s1
InChIKeyDQWKJWKTBJFYTL-AWEZNQCLSA-N
MW368.46 g/mol
LogP2.20
Rot. Bonds7

About 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid

3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid (PubChem CID 99978317) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
PubChem CID99978317
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NC[C@@H]2CCCO2)c(S(=O)(=O)NC2CCCC2)c1
InChIInChI=1S/C17H24N2O5S/c20-17(21)12-7-8-15(18-11-14-6-3-9-24-14)16(10-12)25(22,23)19-13-4-1-2-5-13/h7-8,10,13-14,18-19H,1-6,9,11H2,(H,20,21)/t14-/m0/s1
InChIKeyDQWKJWKTBJFYTL-AWEZNQCLSA-N
XLogP2.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988466
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980386
3-(oxolan-2-ylmethylsulfamoyl)-4-(pentylamino)benzoic acid
CID 133255526
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
CID 99979972
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
CID 99978450

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The IUPAC name of 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid (CID 99978317) is 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The canonical SMILES for 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid is O=C(O)c1ccc(NC[C@@H]2CCCO2)c(S(=O)(=O)NC2CCCC2)c1.
What is the InChIKey of 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The InChIKey is DQWKJWKTBJFYTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5S/c20-17(21)12-7-8-15(18-11-14-6-3-9-24-14)16(10-12)25(22,23)19-13-4-1-2-5-13/h7-8,10,13-14,18-19H,1-6,9,11H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid has a molecular weight of 368.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 99978317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).