3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine

C21H17ClN4O3S — CID 118628250

IUPAC3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine
SMILESCOc1ccc(-c2cc(Nc3nc(Cl)ccc3S(=O)(=O)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H17ClN4O3S/c1-29-15-9-7-14(8-10-15)17-13-20(26-25-17)24-21-18(11-12-19(22)23-21)30(27,28)16-5-3-2-4-6-16/h2-13H,1H3,(H2,23,24,25,26)
InChIKeySCCBSTAMVOVELT-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.71
Rot. Bonds6

About 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine

3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine (PubChem CID 118628250) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine
PubChem CID118628250
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine
SMILESCOc1ccc(-c2cc(Nc3nc(Cl)ccc3S(=O)(=O)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H17ClN4O3S/c1-29-15-9-7-14(8-10-15)17-13-20(26-25-17)24-21-18(11-12-19(22)23-21)30(27,28)16-5-3-2-4-6-16/h2-13H,1H3,(H2,23,24,25,26)
InChIKeySCCBSTAMVOVELT-UHFFFAOYSA-N
XLogP4.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine (CID 118628250) is 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine is COc1ccc(-c2cc(Nc3nc(Cl)ccc3S(=O)(=O)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine?
The InChIKey is SCCBSTAMVOVELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-29-15-9-7-14(8-10-15)17-13-20(26-25-17)24-21-18(11-12-19(22)23-21)30(27,28)16-5-3-2-4-6-16/h2-13H,1H3,(H2,23,24,25,26).
What are the key properties of 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine?
3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine has a molecular weight of 440.91 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 118628250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).