N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide

C20H23N3O4S — CID 3784350

IUPACN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2c(C)nn(C)c2Oc2ccccc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-19(20(23(2)22-15)27-17-7-5-4-6-8-17)13-14-21-28(24,25)18-11-9-16(26-3)10-12-18/h4-12,21H,13-14H2,1-3H3
InChIKeyRRMQFJCZPCAPCF-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.05
Rot. Bonds8

About N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide

N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 3784350) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID3784350
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2c(C)nn(C)c2Oc2ccccc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-19(20(23(2)22-15)27-17-7-5-4-6-8-17)13-14-21-28(24,25)18-11-9-16(26-3)10-12-18/h4-12,21H,13-14H2,1-3H3
InChIKeyRRMQFJCZPCAPCF-UHFFFAOYSA-N
XLogP3.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide (CID 3784350) is N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2c(C)nn(C)c2Oc2ccccc2)cc1.
What is the InChIKey of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is RRMQFJCZPCAPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-19(20(23(2)22-15)27-17-7-5-4-6-8-17)13-14-21-28(24,25)18-11-9-16(26-3)10-12-18/h4-12,21H,13-14H2,1-3H3.
What are the key properties of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3784350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).