5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid

C33H40N6O4S — CID 154975657

IUPAC5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(N(CCC2CN(c3ccccc3S(N)(=O)=O)CCN2)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)O
InChIInChI=1S/C33H40N6O4S/c1-23-19-24(2)31(20-28(23)33(40)41)39(27-12-15-37(16-13-27)29-8-4-3-7-25(29)21-34)17-11-26-22-38(18-14-36-26)30-9-5-6-10-32(30)44(35,42)43/h3-10,19-20,26-27,36H,11-18,22H2,1-2H3,(H,40,41)(H2,35,42,43)
InChIKeySZTKTUVURKFORE-UHFFFAOYSA-N
MW616.79 g/mol
LogP3.86
Rot. Bonds9

About 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid

5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid (PubChem CID 154975657) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid
PubChem CID154975657
Molecular FormulaC33H40N6O4S
Molecular Weight616.79 g/mol
Exact Mass616.28
IUPAC Name5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(N(CCC2CN(c3ccccc3S(N)(=O)=O)CCN2)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)O
InChIInChI=1S/C33H40N6O4S/c1-23-19-24(2)31(20-28(23)33(40)41)39(27-12-15-37(16-13-27)29-8-4-3-7-25(29)21-34)17-11-26-22-38(18-14-36-26)30-9-5-6-10-32(30)44(35,42)43/h3-10,19-20,26-27,36H,11-18,22H2,1-2H3,(H,40,41)(H2,35,42,43)
InChIKeySZTKTUVURKFORE-UHFFFAOYSA-N
XLogP3.86
TPSA143.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid (CID 154975657) is 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid is Cc1cc(C)c(N(CCC2CN(c3ccccc3S(N)(=O)=O)CCN2)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid?
The InChIKey is SZTKTUVURKFORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-23-19-24(2)31(20-28(23)33(40)41)39(27-12-15-37(16-13-27)29-8-4-3-7-25(29)21-34)17-11-26-22-38(18-14-36-26)30-9-5-6-10-32(30)44(35,42)43/h3-10,19-20,26-27,36H,11-18,22H2,1-2H3,(H,40,41)(H2,35,42,43).
What are the key properties of 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid?
5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid has a molecular weight of 616.79 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 154975657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).