(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine

C18H27NO3S — CID 102313913

IUPAC(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine
SMILESCCCCCO[C@H]1C=C(C)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/c1-4-5-6-13-22-18-14-16(3)11-12-19(18)23(20,21)17-9-7-15(2)8-10-17/h7-10,14,18H,4-6,11-13H2,1-3H3/t18-/m0/s1
InChIKeyKVWNDPHPTNQSQW-SFHVURJKSA-N
MW337.49 g/mol
LogP3.87
Rot. Bonds7

About (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine

(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine (PubChem CID 102313913) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine
PubChem CID102313913
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine
SMILESCCCCCO[C@H]1C=C(C)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/c1-4-5-6-13-22-18-14-16(3)11-12-19(18)23(20,21)17-9-7-15(2)8-10-17/h7-10,14,18H,4-6,11-13H2,1-3H3/t18-/m0/s1
InChIKeyKVWNDPHPTNQSQW-SFHVURJKSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 71037189
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 25258678
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
tributyl-[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
CID 11156581
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404

Frequently Asked Questions

What is the IUPAC name of (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine?
The IUPAC name of (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine (CID 102313913) is (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine?
The canonical SMILES for (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine is CCCCCO[C@H]1C=C(C)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine?
The InChIKey is KVWNDPHPTNQSQW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-4-5-6-13-22-18-14-16(3)11-12-19(18)23(20,21)17-9-7-15(2)8-10-17/h7-10,14,18H,4-6,11-13H2,1-3H3/t18-/m0/s1.
What are the key properties of (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine?
(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine has a molecular weight of 337.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 102313913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).