4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C21H21FN4O3S — CID 126574723

IUPAC4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CN(CCO)S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)cn1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-15(11-24-25)14-26(8-9-27)30(28,29)18-5-2-16(3-6-18)20-12-23-21-10-17(22)4-7-19(20)21/h2-7,10-13,23,27H,8-9,14H2,1H3
InChIKeyIIGADFVODNNBMQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.89
Rot. Bonds7

About 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 126574723) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID126574723
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CN(CCO)S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)cn1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-15(11-24-25)14-26(8-9-27)30(28,29)18-5-2-16(3-6-18)20-12-23-21-10-17(22)4-7-19(20)21/h2-7,10-13,23,27H,8-9,14H2,1H3
InChIKeyIIGADFVODNNBMQ-UHFFFAOYSA-N
XLogP2.89
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 126574723) is 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cn1cc(CN(CCO)S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)cn1.
What is the InChIKey of 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is IIGADFVODNNBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-13-15(11-24-25)14-26(8-9-27)30(28,29)18-5-2-16(3-6-18)20-12-23-21-10-17(22)4-7-19(20)21/h2-7,10-13,23,27H,8-9,14H2,1H3.
What are the key properties of 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 428.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 126574723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).