3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid

C26H30N6O6S — CID 146461041

IUPAC3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC(c2cc(NCc3ccc(CN)cc3)n(C(=O)c3cccc(C(=O)O)c3)n2)C(=O)C1
InChIInChI=1S/C26H30N6O6S/c1-30(2)39(37,38)31-11-10-21(23(33)16-31)22-13-24(28-15-18-8-6-17(14-27)7-9-18)32(29-22)25(34)19-4-3-5-20(12-19)26(35)36/h3-9,12-13,21,28H,10-11,14-16,27H2,1-2H3,(H,35,36)
InChIKeyKTOZXQYANHEDKS-UHFFFAOYSA-N
MW554.63 g/mol
LogP1.51
Rot. Bonds9

About 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid

3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 146461041) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
PubChem CID146461041
Molecular FormulaC26H30N6O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC(c2cc(NCc3ccc(CN)cc3)n(C(=O)c3cccc(C(=O)O)c3)n2)C(=O)C1
InChIInChI=1S/C26H30N6O6S/c1-30(2)39(37,38)31-11-10-21(23(33)16-31)22-13-24(28-15-18-8-6-17(14-27)7-9-18)32(29-22)25(34)19-4-3-5-20(12-19)26(35)36/h3-9,12-13,21,28H,10-11,14-16,27H2,1-2H3,(H,35,36)
InChIKeyKTOZXQYANHEDKS-UHFFFAOYSA-N
XLogP1.51
TPSA167.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid (CID 146461041) is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid is CN(C)S(=O)(=O)N1CCC(c2cc(NCc3ccc(CN)cc3)n(C(=O)c3cccc(C(=O)O)c3)n2)C(=O)C1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is KTOZXQYANHEDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6S/c1-30(2)39(37,38)31-11-10-21(23(33)16-31)22-13-24(28-15-18-8-6-17(14-27)7-9-18)32(29-22)25(34)19-4-3-5-20(12-19)26(35)36/h3-9,12-13,21,28H,10-11,14-16,27H2,1-2H3,(H,35,36).
What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid?
3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 554.63 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-3-[1-(dimethylsulfamoyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 146461041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).