N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide

C29H31N3O6S — CID 22281905

IUPACN-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OCCO)nn2Cc2ccccc2)cc1
InChIInChI=1S/C29H31N3O6S/c1-29(2,3)22-10-12-23(13-11-22)39(34,35)31-27-26(21-9-14-24-25(17-21)38-19-37-24)28(36-16-15-33)30-32(27)18-20-7-5-4-6-8-20/h4-14,17,31,33H,15-16,18-19H2,1-3H3
InChIKeyTUSAOHVHTSGNCF-UHFFFAOYSA-N
MW549.65 g/mol
LogP4.80
Rot. Bonds9

About N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide

N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 22281905) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide
PubChem CID22281905
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OCCO)nn2Cc2ccccc2)cc1
InChIInChI=1S/C29H31N3O6S/c1-29(2,3)22-10-12-23(13-11-22)39(34,35)31-27-26(21-9-14-24-25(17-21)38-19-37-24)28(36-16-15-33)30-32(27)18-20-7-5-4-6-8-20/h4-14,17,31,33H,15-16,18-19H2,1-3H3
InChIKeyTUSAOHVHTSGNCF-UHFFFAOYSA-N
XLogP4.80
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide (CID 22281905) is N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OCCO)nn2Cc2ccccc2)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is TUSAOHVHTSGNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-29(2,3)22-10-12-23(13-11-22)39(34,35)31-27-26(21-9-14-24-25(17-21)38-19-37-24)28(36-16-15-33)30-32(27)18-20-7-5-4-6-8-20/h4-14,17,31,33H,15-16,18-19H2,1-3H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 549.65 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1-benzyl-3-(2-hydroxyethoxy)pyrazol-5-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 22281905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).