N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide

C21H25N3O4S2 — CID 991986

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1
InChIInChI=1S/C21H25N3O4S2/c1-14-7-10-19(11-8-14)29(25,26)23(6)21-15(2)9-12-20(18(21)5)30(27,28)24-17(4)13-16(3)22-24/h7-13H,1-6H3
InChIKeyRWUMQCFIEYTEHZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.49
Rot. Bonds5

About N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide

N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 991986) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID991986
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1
InChIInChI=1S/C21H25N3O4S2/c1-14-7-10-19(11-8-14)29(25,26)23(6)21-15(2)9-12-20(18(21)5)30(27,28)24-17(4)13-16(3)22-24/h7-13H,1-6H3
InChIKeyRWUMQCFIEYTEHZ-UHFFFAOYSA-N
XLogP3.49
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide (CID 991986) is N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is RWUMQCFIEYTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-14-7-10-19(11-8-14)29(25,26)23(6)21-15(2)9-12-20(18(21)5)30(27,28)24-17(4)13-16(3)22-24/h7-13H,1-6H3.
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide?
N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 991986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).