4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide

C17H15Cl2N3O4S — CID 22315586

IUPAC4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H15Cl2N3O4S/c1-26-17-14(18)6-10(7-15(17)19)16-8-11(9-23)21-22(16)12-2-4-13(5-3-12)27(20,24)25/h2-8,23H,9H2,1H3,(H2,20,24,25)
InChIKeyVVICDGDRHSCAMY-UHFFFAOYSA-N
MW428.30 g/mol
LogP2.99
Rot. Bonds5

About 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22315586) has the molecular formula C17H15Cl2N3O4S and a molecular weight of 428.30 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22315586
Molecular FormulaC17H15Cl2N3O4S
Molecular Weight428.30 g/mol
Exact Mass427.02
IUPAC Name4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H15Cl2N3O4S/c1-26-17-14(18)6-10(7-15(17)19)16-8-11(9-23)21-22(16)12-2-4-13(5-3-12)27(20,24)25/h2-8,23H,9H2,1H3,(H2,20,24,25)
InChIKeyVVICDGDRHSCAMY-UHFFFAOYSA-N
XLogP2.99
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (CID 22315586) is 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is COc1c(Cl)cc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VVICDGDRHSCAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4S/c1-26-17-14(18)6-10(7-15(17)19)16-8-11(9-23)21-22(16)12-2-4-13(5-3-12)27(20,24)25/h2-8,23H,9H2,1H3,(H2,20,24,25).
What are the key properties of 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 428.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22315586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).