1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

C23H29N3O5S — CID 155166174

IUPAC1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
SMILESCCC(O)Cn1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C23H29N3O5S/c1-4-20(27)17-25-14-13-23(24-25)32(28,29)26(15-18-5-9-21(30-2)10-6-18)16-19-7-11-22(31-3)12-8-19/h5-14,20,27H,4,15-17H2,1-3H3
InChIKeyVLIXHGOPDANLEH-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.06
Rot. Bonds11

About 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (PubChem CID 155166174) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.

Molecular Properties

Compound Name1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
PubChem CID155166174
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
SMILESCCC(O)Cn1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C23H29N3O5S/c1-4-20(27)17-25-14-13-23(24-25)32(28,29)26(15-18-5-9-21(30-2)10-6-18)16-19-7-11-22(31-3)12-8-19/h5-14,20,27H,4,15-17H2,1-3H3
InChIKeyVLIXHGOPDANLEH-UHFFFAOYSA-N
XLogP3.06
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The IUPAC name of 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (CID 155166174) is 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.
What is the SMILES notation for 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The canonical SMILES for 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is CCC(O)Cn1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.
What is the InChIKey of 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The InChIKey is VLIXHGOPDANLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-20(27)17-25-14-13-23(24-25)32(28,29)26(15-18-5-9-21(30-2)10-6-18)16-19-7-11-22(31-3)12-8-19/h5-14,20,27H,4,15-17H2,1-3H3.
What are the key properties of 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide has a molecular weight of 459.57 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is sourced from PubChem (CID 155166174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).