4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

C23H21N5O3S — CID 70654733

IUPAC4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESCn1ccc(-c2cccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)c2)n1
InChIInChI=1S/C23H21N5O3S/c1-28-13-11-22(27-28)19-4-2-6-21(14-19)32(30,31)25-15-17-7-9-18(10-8-17)23(29)26-20-5-3-12-24-16-20/h2-14,16,25H,15H2,1H3,(H,26,29)
InChIKeyDWOXNOCAQGIQHR-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.21
Rot. Bonds7

About 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (PubChem CID 70654733) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
PubChem CID70654733
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESCn1ccc(-c2cccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)c2)n1
InChIInChI=1S/C23H21N5O3S/c1-28-13-11-22(27-28)19-4-2-6-21(14-19)32(30,31)25-15-17-7-9-18(10-8-17)23(29)26-20-5-3-12-24-16-20/h2-14,16,25H,15H2,1H3,(H,26,29)
InChIKeyDWOXNOCAQGIQHR-UHFFFAOYSA-N
XLogP3.21
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (CID 70654733) is 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is Cn1ccc(-c2cccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)c2)n1.
What is the InChIKey of 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The InChIKey is DWOXNOCAQGIQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-28-13-11-22(27-28)19-4-2-6-21(14-19)32(30,31)25-15-17-7-9-18(10-8-17)23(29)26-20-5-3-12-24-16-20/h2-14,16,25H,15H2,1H3,(H,26,29).
What are the key properties of 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide has a molecular weight of 447.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 70654733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).