3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid

C18H28N2O4S — CID 99978403

IUPAC3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C18H28N2O4S/c1-3-7-13(2)19-16-11-10-14(18(21)22)12-17(16)25(23,24)20-15-8-5-4-6-9-15/h10-13,15,19-20H,3-9H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyJHCRJYBTZUNXIZ-ZDUSSCGKSA-N
MW368.50 g/mol
LogP3.60
Rot. Bonds8

About 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid

3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid (PubChem CID 99978403) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
PubChem CID99978403
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C18H28N2O4S/c1-3-7-13(2)19-16-11-10-14(18(21)22)12-17(16)25(23,24)20-15-8-5-4-6-9-15/h10-13,15,19-20H,3-9H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyJHCRJYBTZUNXIZ-ZDUSSCGKSA-N
XLogP3.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
CID 99978274
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99978489
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid
CID 99977841
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid
CID 99977589
3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
CID 99978450
4-(cyclopentylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977473

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid?
The IUPAC name of 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid (CID 99978403) is 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid is CCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid?
The InChIKey is JHCRJYBTZUNXIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-3-7-13(2)19-16-11-10-14(18(21)22)12-17(16)25(23,24)20-15-8-5-4-6-9-15/h10-13,15,19-20H,3-9H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid?
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid has a molecular weight of 368.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid is sourced from PubChem (CID 99978403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).