3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

C25H31FN4O3S — CID 59531819

IUPAC3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(C)C3CCCCC3O)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C25H31FN4O3S/c1-17-6-5-7-18(12-17)13-20-14-19(16-29(2)24-8-3-4-9-25(24)31)28-30(20)23-11-10-21(15-22(23)26)34(27,32)33/h5-7,10-12,14-15,24-25,31H,3-4,8-9,13,16H2,1-2H3,(H2,27,32,33)
InChIKeyGHFAJTVWCWGZQL-UHFFFAOYSA-N
MW486.61 g/mol
LogP3.29
Rot. Bonds7

About 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 59531819) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID59531819
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Name3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(C)C3CCCCC3O)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C25H31FN4O3S/c1-17-6-5-7-18(12-17)13-20-14-19(16-29(2)24-8-3-4-9-25(24)31)28-30(20)23-11-10-21(15-22(23)26)34(27,32)33/h5-7,10-12,14-15,24-25,31H,3-4,8-9,13,16H2,1-2H3,(H2,27,32,33)
InChIKeyGHFAJTVWCWGZQL-UHFFFAOYSA-N
XLogP3.29
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (CID 59531819) is 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is Cc1cccc(Cc2cc(CN(C)C3CCCCC3O)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is GHFAJTVWCWGZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-17-6-5-7-18(12-17)13-20-14-19(16-29(2)24-8-3-4-9-25(24)31)28-30(20)23-11-10-21(15-22(23)26)34(27,32)33/h5-7,10-12,14-15,24-25,31H,3-4,8-9,13,16H2,1-2H3,(H2,27,32,33).
What are the key properties of 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 486.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59531819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).