5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide

C25H31N3O6S — CID 152500404

IUPAC5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3(O)CCOCC3)n(C)n2)cc1
InChIInChI=1S/C25H31N3O6S/c1-27-23(25(29)12-14-34-15-13-25)16-24(26-27)35(30,31)28(17-19-4-8-21(32-2)9-5-19)18-20-6-10-22(33-3)11-7-20/h4-11,16,29H,12-15,17-18H2,1-3H3
InChIKeyYDIOUQSYEWMDDD-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.83
Rot. Bonds9

About 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide

5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide (PubChem CID 152500404) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound Name5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
PubChem CID152500404
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3(O)CCOCC3)n(C)n2)cc1
InChIInChI=1S/C25H31N3O6S/c1-27-23(25(29)12-14-34-15-13-25)16-24(26-27)35(30,31)28(17-19-4-8-21(32-2)9-5-19)18-20-6-10-22(33-3)11-7-20/h4-11,16,29H,12-15,17-18H2,1-3H3
InChIKeyYDIOUQSYEWMDDD-UHFFFAOYSA-N
XLogP2.83
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 154630922
1-ethyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 154630935
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
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
sodium;N,N-bis[(4-methoxyphenyl)methyl]-1-(2-methyl-1-oxopropan-2-yl)pyrazole-3-sulfonamide;hydroxide
CID 165154248
2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-N,N,2-trimethylpropanamide
CID 137499468
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
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-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 155166174
1-(cyclobutylmethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 171783939
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?
The IUPAC name of 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide (CID 152500404) is 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3(O)CCOCC3)n(C)n2)cc1.
What is the InChIKey of 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?
The InChIKey is YDIOUQSYEWMDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-27-23(25(29)12-14-34-15-13-25)16-24(26-27)35(30,31)28(17-19-4-8-21(32-2)9-5-19)18-20-6-10-22(33-3)11-7-20/h4-11,16,29H,12-15,17-18H2,1-3H3.
What are the key properties of 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?
5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 501.61 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyoxan-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 152500404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).