1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

C26H33N3O6S — CID 154630922

IUPAC1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3(O)COC3)n(C(C)(C)C)n2)cc1
InChIInChI=1S/C26H33N3O6S/c1-25(2,3)29-23(26(30)17-35-18-26)14-24(27-29)36(31,32)28(15-19-6-10-21(33-4)11-7-19)16-20-8-12-22(34-5)13-9-20/h6-14,30H,15-18H2,1-5H3
InChIKeyUTTIVDRDRXEBIF-UHFFFAOYSA-N
MW515.63 g/mol
LogP3.26
Rot. Bonds9

About 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (PubChem CID 154630922) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
PubChem CID154630922
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Name1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3(O)COC3)n(C(C)(C)C)n2)cc1
InChIInChI=1S/C26H33N3O6S/c1-25(2,3)29-23(26(30)17-35-18-26)14-24(27-29)36(31,32)28(15-19-6-10-21(33-4)11-7-19)16-20-8-12-22(34-5)13-9-20/h6-14,30H,15-18H2,1-5H3
InChIKeyUTTIVDRDRXEBIF-UHFFFAOYSA-N
XLogP3.26
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 154630935
5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
CID 152500404
5-[2-(dimethylamino)propan-2-yl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazole-3-sulfonamide
CID 162013950
2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-N,N,2-trimethylpropanamide
CID 137499468
sodium;N,N-bis[(4-methoxyphenyl)methyl]-1-(2-methyl-1-oxopropan-2-yl)pyrazole-3-sulfonamide;hydroxide
CID 165154248
5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
CID 158305964
N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 159654114
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
N,N-bis[(4-methoxyphenyl)methyl]-1-[(2R)-2-methoxypropyl]pyrazole-3-sulfonamide
CID 171783920
1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide
CID 158630360
1-(cyclobutylmethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 171783939

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The IUPAC name of 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (CID 154630922) is 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.
What is the SMILES notation for 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The canonical SMILES for 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3(O)COC3)n(C(C)(C)C)n2)cc1.
What is the InChIKey of 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The InChIKey is UTTIVDRDRXEBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-25(2,3)29-23(26(30)17-35-18-26)14-24(27-29)36(31,32)28(15-19-6-10-21(33-4)11-7-19)16-20-8-12-22(34-5)13-9-20/h6-14,30H,15-18H2,1-5H3.
What are the key properties of 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide has a molecular weight of 515.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is sourced from PubChem (CID 154630922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).