4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide

C27H29FN4O3S — CID 25024065

IUPAC4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(CCO)Cc3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C27H29FN4O3S/c1-20-6-5-9-22(14-20)15-24-16-23(19-31(12-13-33)18-21-7-3-2-4-8-21)30-32(24)27-11-10-25(17-26(27)28)36(29,34)35/h2-11,14,16-17,33H,12-13,15,18-19H2,1H3,(H2,29,34,35)
InChIKeyFSFNFKCZJNFFPU-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.55
Rot. Bonds10

About 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide

4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 25024065) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
PubChem CID25024065
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(CCO)Cc3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C27H29FN4O3S/c1-20-6-5-9-22(14-20)15-24-16-23(19-31(12-13-33)18-21-7-3-2-4-8-21)30-32(24)27-11-10-25(17-26(27)28)36(29,34)35/h2-11,14,16-17,33H,12-13,15,18-19H2,1H3,(H2,29,34,35)
InChIKeyFSFNFKCZJNFFPU-UHFFFAOYSA-N
XLogP3.55
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (CID 25024065) is 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is Cc1cccc(Cc2cc(CN(CCO)Cc3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is FSFNFKCZJNFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-20-6-5-9-22(14-20)15-24-16-23(19-31(12-13-33)18-21-7-3-2-4-8-21)30-32(24)27-11-10-25(17-26(27)28)36(29,34)35/h2-11,14,16-17,33H,12-13,15,18-19H2,1H3,(H2,29,34,35).
What are the key properties of 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 508.62 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[benzyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 25024065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).