3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid

C22H28N2O4S — CID 99978450

IUPAC3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCc2ccccc2)c(S(=O)(=O)NC2CCCCCC2)c1
InChIInChI=1S/C22H28N2O4S/c25-22(26)18-12-13-20(23-15-14-17-8-4-3-5-9-17)21(16-18)29(27,28)24-19-10-6-1-2-7-11-19/h3-5,8-9,12-13,16,19,23-24H,1-2,6-7,10-11,14-15H2,(H,25,26)
InChIKeyUCBRIQZYRZPBMN-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.04
Rot. Bonds8

About 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid

3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid (PubChem CID 99978450) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
PubChem CID99978450
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCc2ccccc2)c(S(=O)(=O)NC2CCCCCC2)c1
InChIInChI=1S/C22H28N2O4S/c25-22(26)18-12-13-20(23-15-14-17-8-4-3-5-9-17)21(16-18)29(27,28)24-19-10-6-1-2-7-11-19/h3-5,8-9,12-13,16,19,23-24H,1-2,6-7,10-11,14-15H2,(H,25,26)
InChIKeyUCBRIQZYRZPBMN-UHFFFAOYSA-N
XLogP4.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
4-(cyclopentylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979327
5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983262
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977513
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
3-(benzylsulfamoyl)-4-(cyclopentylamino)benzoic acid
CID 99978998
4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
CID 99978274
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid
CID 99978240
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99978489
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274

Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid?
The IUPAC name of 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid (CID 99978450) is 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid is O=C(O)c1ccc(NCCc2ccccc2)c(S(=O)(=O)NC2CCCCCC2)c1.
What is the InChIKey of 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid?
The InChIKey is UCBRIQZYRZPBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c25-22(26)18-12-13-20(23-15-14-17-8-4-3-5-9-17)21(16-18)29(27,28)24-19-10-6-1-2-7-11-19/h3-5,8-9,12-13,16,19,23-24H,1-2,6-7,10-11,14-15H2,(H,25,26).
What are the key properties of 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid?
3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid has a molecular weight of 416.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 99978450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).