3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

C23H29FN4O3S — CID 25026816

IUPAC3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(CCO)C(C)C)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C23H29FN4O3S/c1-16(2)27(9-10-29)15-19-13-20(12-18-6-4-5-17(3)11-18)28(26-19)23-8-7-21(14-22(23)24)32(25,30)31/h4-8,11,13-14,16,29H,9-10,12,15H2,1-3H3,(H2,25,30,31)
InChIKeyAKWTXZDQVPBCRF-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.76
Rot. Bonds9

About 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 25026816) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID25026816
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(CCO)C(C)C)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C23H29FN4O3S/c1-16(2)27(9-10-29)15-19-13-20(12-18-6-4-5-17(3)11-18)28(26-19)23-8-7-21(14-22(23)24)32(25,30)31/h4-8,11,13-14,16,29H,9-10,12,15H2,1-3H3,(H2,25,30,31)
InChIKeyAKWTXZDQVPBCRF-UHFFFAOYSA-N
XLogP2.76
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.76
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-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (CID 25026816) is 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is Cc1cccc(Cc2cc(CN(CCO)C(C)C)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is AKWTXZDQVPBCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-16(2)27(9-10-29)15-19-13-20(12-18-6-4-5-17(3)11-18)28(26-19)23-8-7-21(14-22(23)24)32(25,30)31/h4-8,11,13-14,16,29H,9-10,12,15H2,1-3H3,(H2,25,30,31).
What are the key properties of 3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 460.58 g/mol, XLogP of 2.76, 9 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-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 25026816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).