N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide

C19H25N7O4S — CID 134541594

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C2CCCNC2)nnc1-c1ccn(C)n1
InChIInChI=1S/C19H25N7O4S/c1-25-11-9-14(23-25)18-21-22-19(24-31(27,28)13-6-5-10-20-12-13)26(18)17-15(29-2)7-4-8-16(17)30-3/h4,7-9,11,13,20H,5-6,10,12H2,1-3H3,(H,22,24)
InChIKeyPTLTWHJGNUJJRH-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.18
Rot. Bonds7

About N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide (PubChem CID 134541594) has the molecular formula C19H25N7O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide
PubChem CID134541594
Molecular FormulaC19H25N7O4S
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C2CCCNC2)nnc1-c1ccn(C)n1
InChIInChI=1S/C19H25N7O4S/c1-25-11-9-14(23-25)18-21-22-19(24-31(27,28)13-6-5-10-20-12-13)26(18)17-15(29-2)7-4-8-16(17)30-3/h4,7-9,11,13,20H,5-6,10,12H2,1-3H3,(H,22,24)
InChIKeyPTLTWHJGNUJJRH-UHFFFAOYSA-N
XLogP1.18
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide (CID 134541594) is N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C2CCCNC2)nnc1-c1ccn(C)n1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide?
The InChIKey is PTLTWHJGNUJJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4S/c1-25-11-9-14(23-25)18-21-22-19(24-31(27,28)13-6-5-10-20-12-13)26(18)17-15(29-2)7-4-8-16(17)30-3/h4,7-9,11,13,20H,5-6,10,12H2,1-3H3,(H,22,24).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide has a molecular weight of 447.52 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide is sourced from PubChem (CID 134541594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).