N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide

C23H29N3O3S — CID 22206352

IUPACN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)c2C)c1
InChIInChI=1S/C23H29N3O3S/c1-14-11-15(2)17(4)23(16(14)3)30(27,28)25-22-18(5)24-26(19(22)6)13-20-9-8-10-21(12-20)29-7/h8-12,25H,13H2,1-7H3
InChIKeyUJYFXAGPPPPAES-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.59
Rot. Bonds6

About N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 22206352) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID22206352
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)c2C)c1
InChIInChI=1S/C23H29N3O3S/c1-14-11-15(2)17(4)23(16(14)3)30(27,28)25-22-18(5)24-26(19(22)6)13-20-9-8-10-21(12-20)29-7/h8-12,25H,13H2,1-7H3
InChIKeyUJYFXAGPPPPAES-UHFFFAOYSA-N
XLogP4.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 22206352) is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide is COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)c2C)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is UJYFXAGPPPPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-14-11-15(2)17(4)23(16(14)3)30(27,28)25-22-18(5)24-26(19(22)6)13-20-9-8-10-21(12-20)29-7/h8-12,25H,13H2,1-7H3.
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 427.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 22206352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).