N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine

C20H21BrFN3O2S — CID 69120094

IUPACN-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2cccc(S(=O)(=O)c3[nH]c4ccc(F)cc4c3Br)c2)CC1
InChIInChI=1S/C20H21BrFN3O2S/c1-25-9-7-14(8-10-25)23-15-3-2-4-16(12-15)28(26,27)20-19(21)17-11-13(22)5-6-18(17)24-20/h2-6,11-12,14,23-24H,7-10H2,1H3
InChIKeyOCWUOLZDJYCAHG-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.41
Rot. Bonds4

About N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine

N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine (PubChem CID 69120094) has the molecular formula C20H21BrFN3O2S and a molecular weight of 466.38 g/mol. Its IUPAC name is N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
PubChem CID69120094
Molecular FormulaC20H21BrFN3O2S
Molecular Weight466.38 g/mol
Exact Mass465.05
IUPAC NameN-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2cccc(S(=O)(=O)c3[nH]c4ccc(F)cc4c3Br)c2)CC1
InChIInChI=1S/C20H21BrFN3O2S/c1-25-9-7-14(8-10-25)23-15-3-2-4-16(12-15)28(26,27)20-19(21)17-11-13(22)5-6-18(17)24-20/h2-6,11-12,14,23-24H,7-10H2,1H3
InChIKeyOCWUOLZDJYCAHG-UHFFFAOYSA-N
XLogP4.41
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5-fluoroindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
CID 15950371
N-[3-[(5-chloro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 69120329
2,5-difluoro-N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 141257396
N-(3-chlorophenyl)-1-methylpiperidin-4-amine
CID 13336311
8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45113403
N-[2-chloro-5-[(6-fluoro-1H-indol-3-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 53303754
5-fluoro-3-(3-fluorophenyl)sulfonyl-1-(1-methylpyrrolidin-3-yl)indole
CID 46880658
[3-[(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 43715020
cyclopropane;N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]formamide;hydrochloride
CID 87211381
N-(4-bromophenyl)-3-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 99800614
N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 161146408
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 43680385

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine (CID 69120094) is N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine is CN1CCC(Nc2cccc(S(=O)(=O)c3[nH]c4ccc(F)cc4c3Br)c2)CC1.
What is the InChIKey of N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The InChIKey is OCWUOLZDJYCAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2S/c1-25-9-7-14(8-10-25)23-15-3-2-4-16(12-15)28(26,27)20-19(21)17-11-13(22)5-6-18(17)24-20/h2-6,11-12,14,23-24H,7-10H2,1H3.
What are the key properties of N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine has a molecular weight of 466.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromo-5-fluoro-1H-indol-2-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 69120094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).