N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide

C22H25N3O5S — CID 22281888

IUPACN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1nn(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O5S/c1-22(2,3)15-7-9-16(10-8-15)31(26,27)24-20-19(21(28-5)23-25(20)4)14-6-11-17-18(12-14)30-13-29-17/h6-12,24H,13H2,1-5H3
InChIKeyAUJQQKDQUDQGFB-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.92
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide

N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 22281888) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide
PubChem CID22281888
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1nn(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O5S/c1-22(2,3)15-7-9-16(10-8-15)31(26,27)24-20-19(21(28-5)23-25(20)4)14-6-11-17-18(12-14)30-13-29-17/h6-12,24H,13H2,1-5H3
InChIKeyAUJQQKDQUDQGFB-UHFFFAOYSA-N
XLogP3.92
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide (CID 22281888) is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide is COc1nn(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is AUJQQKDQUDQGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-22(2,3)15-7-9-16(10-8-15)31(26,27)24-20-19(21(28-5)23-25(20)4)14-6-11-17-18(12-14)30-13-29-17/h6-12,24H,13H2,1-5H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 22281888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).