N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide

C41H46N6O9S2 — CID 157243983

IUPACN,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(C3COC3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C22H25N3O5S.C19H21N3O4S/c1-28-20-7-3-17(4-8-20)13-24(14-18-5-9-21(29-2)10-6-18)31(26,27)22-11-12-25(23-22)19-15-30-16-19;1-25-17-7-3-15(4-8-17)13-22(27(23,24)19-11-12-20-21-19)14-16-5-9-18(26-2)10-6-16/h3-12,19H,13-16H2,1-2H3;3-12H,13-14H2,1-2H3,(H,20,21)
InChIKeyAVNRDCUWZWUJOD-UHFFFAOYSA-N
MW830.99 g/mol
LogP5.68
Rot. Bonds17

About N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide (PubChem CID 157243983) has the molecular formula C41H46N6O9S2 and a molecular weight of 830.99 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
PubChem CID157243983
Molecular FormulaC41H46N6O9S2
Molecular Weight830.99 g/mol
Exact Mass830.28
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(C3COC3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C22H25N3O5S.C19H21N3O4S/c1-28-20-7-3-17(4-8-20)13-24(14-18-5-9-21(29-2)10-6-18)31(26,27)22-11-12-25(23-22)19-15-30-16-19;1-25-17-7-3-15(4-8-17)13-22(27(23,24)19-11-12-20-21-19)14-16-5-9-18(26-2)10-6-16/h3-12,19H,13-16H2,1-2H3;3-12H,13-14H2,1-2H3,(H,20,21)
InChIKeyAVNRDCUWZWUJOD-UHFFFAOYSA-N
XLogP5.68
TPSA167.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide (CID 157243983) is N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(C3COC3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn[nH]2)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
The InChIKey is AVNRDCUWZWUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S.C19H21N3O4S/c1-28-20-7-3-17(4-8-20)13-24(14-18-5-9-21(29-2)10-6-18)31(26,27)22-11-12-25(23-22)19-15-30-16-19;1-25-17-7-3-15(4-8-17)13-22(27(23,24)19-11-12-20-21-19)14-16-5-9-18(26-2)10-6-16/h3-12,19H,13-16H2,1-2H3;3-12H,13-14H2,1-2H3,(H,20,21).
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide has a molecular weight of 830.99 g/mol, XLogP of 5.68, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 157243983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).