(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine

C14H20BrNO3S — CID 27211044

IUPAC(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C14H20BrNO3S/c1-3-19-13-7-6-12(15)9-14(13)20(17,18)16-8-4-5-11(2)10-16/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/m0/s1
InChIKeyFERGEEOVWOZXID-NSHDSACASA-N
MW362.29 g/mol
LogP3.27
Rot. Bonds4

About (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine

(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine (PubChem CID 27211044) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
PubChem CID27211044
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C14H20BrNO3S/c1-3-19-13-7-6-12(15)9-14(13)20(17,18)16-8-4-5-11(2)10-16/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/m0/s1
InChIKeyFERGEEOVWOZXID-NSHDSACASA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine
CID 66486191
(3S)-1-(2-ethoxy-5-propan-2-ylphenyl)sulfonyl-3-methylpiperidine
CID 7574254
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79873730
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
CID 65450331
1-(5-bromo-2-ethoxyphenyl)sulfonylazetidin-3-amine
CID 65245008
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
(2S)-1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2422378
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 4280017
1-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3-methylpiperidine
CID 3191920
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine (CID 27211044) is (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine?
The InChIKey is FERGEEOVWOZXID-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-3-19-13-7-6-12(15)9-14(13)20(17,18)16-8-4-5-11(2)10-16/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine?
(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine has a molecular weight of 362.29 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 27211044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).