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

C21H21FN4O3S — CID 140892910

IUPACN-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide
SMILESCn1cc(C(CCO)NS(=O)(=O)c2ccccc2)c(-c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C21H21FN4O3S/c1-26-13-18(19(9-10-27)25-30(28,29)15-5-3-2-4-6-15)21(24-26)17-12-23-20-11-14(22)7-8-16(17)20/h2-8,11-13,19,23,25,27H,9-10H2,1H3
InChIKeyQNIBMPSFWCGYEU-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.11
Rot. Bonds7

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

N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide (PubChem CID 140892910) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide
PubChem CID140892910
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide
SMILESCn1cc(C(CCO)NS(=O)(=O)c2ccccc2)c(-c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C21H21FN4O3S/c1-26-13-18(19(9-10-27)25-30(28,29)15-5-3-2-4-6-15)21(24-26)17-12-23-20-11-14(22)7-8-16(17)20/h2-8,11-13,19,23,25,27H,9-10H2,1H3
InChIKeyQNIBMPSFWCGYEU-UHFFFAOYSA-N
XLogP3.11
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide?
The IUPAC name of N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide (CID 140892910) is N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide is Cn1cc(C(CCO)NS(=O)(=O)c2ccccc2)c(-c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide?
The InChIKey is QNIBMPSFWCGYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-26-13-18(19(9-10-27)25-30(28,29)15-5-3-2-4-6-15)21(24-26)17-12-23-20-11-14(22)7-8-16(17)20/h2-8,11-13,19,23,25,27H,9-10H2,1H3.
What are the key properties of N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide?
N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide has a molecular weight of 428.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(6-fluoro-1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 140892910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).