5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid

C22H28N2O4S — CID 99983262

IUPAC5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1NCCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c25-22(26)20-16-19(29(27,28)24-18-10-6-1-2-7-11-18)12-13-21(20)23-15-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18,23-24H,1-2,6-7,10-11,14-15H2,(H,25,26)
InChIKeyDAOGIYFWQGTXTQ-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.04
Rot. Bonds8

About 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid

5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid (PubChem CID 99983262) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
PubChem CID99983262
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1NCCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c25-22(26)20-16-19(29(27,28)24-18-10-6-1-2-7-11-18)12-13-21(20)23-15-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18,23-24H,1-2,6-7,10-11,14-15H2,(H,25,26)
InChIKeyDAOGIYFWQGTXTQ-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

5-(cyclopentylsulfamoyl)-2-(2-hydroxyethylamino)benzoic acid
CID 99982970
3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
CID 99978450
5-(cycloheptylsulfamoyl)-2-(2-methylpropylamino)benzoic acid
CID 99983217
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
CID 99982792
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704
4-N-cyclohexyl-1-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1429121
5-(benzylsulfamoyl)-2-(cyclohexylamino)benzoic acid
CID 99984246
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
CID 99983404
2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875

Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
The IUPAC name of 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid (CID 99983262) is 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid is O=C(O)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1NCCc1ccccc1.
What is the InChIKey of 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
The InChIKey is DAOGIYFWQGTXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c25-22(26)20-16-19(29(27,28)24-18-10-6-1-2-7-11-18)12-13-21(20)23-15-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18,23-24H,1-2,6-7,10-11,14-15H2,(H,25,26).
What are the key properties of 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
5-(cycloheptylsulfamoyl)-2-(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 5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 99983262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).