N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide

C23H22FN3O2S — CID 44822141

IUPACN-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide
SMILESCn1nccc1CN(CCc1ccc(F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22FN3O2S/c1-26-22(12-14-25-26)17-27(15-13-18-6-9-21(24)10-7-18)30(28,29)23-11-8-19-4-2-3-5-20(19)16-23/h2-12,14,16H,13,15,17H2,1H3
InChIKeyLJQOBEAQINTFAL-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.15
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide

N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide (PubChem CID 44822141) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide
PubChem CID44822141
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide
SMILESCn1nccc1CN(CCc1ccc(F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22FN3O2S/c1-26-22(12-14-25-26)17-27(15-13-18-6-9-21(24)10-7-18)30(28,29)23-11-8-19-4-2-3-5-20(19)16-23/h2-12,14,16H,13,15,17H2,1H3
InChIKeyLJQOBEAQINTFAL-UHFFFAOYSA-N
XLogP4.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Hsp90-IN-27
CID 842058
N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 29089514
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11541310
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454503
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454535
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454537
6-(4-Tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454539
6-(Benzenesulfonyl)-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454540
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N-ethylethanamine
CID 44454565
1-[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 44454566
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-[(4-methylpiperazin-1-yl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454802

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide (CID 44822141) is N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide is Cn1nccc1CN(CCc1ccc(F)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide?
The InChIKey is LJQOBEAQINTFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-26-22(12-14-25-26)17-27(15-13-18-6-9-21(24)10-7-18)30(28,29)23-11-8-19-4-2-3-5-20(19)16-23/h2-12,14,16H,13,15,17H2,1H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide?
N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide has a molecular weight of 423.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N-[(2-methylpyrazol-3-yl)methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 44822141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).