2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine

C22H28N2O2S — CID 135008129

IUPAC2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine
SMILESC=C1N(S(=O)(=O)c2ccc(C)cc2)CC(C)[C@@]1(CCCC)c1ccccn1
InChIInChI=1S/C22H28N2O2S/c1-5-6-14-22(21-9-7-8-15-23-21)18(3)16-24(19(22)4)27(25,26)20-12-10-17(2)11-13-20/h7-13,15,18H,4-6,14,16H2,1-3H3/t18?,22-/m1/s1
InChIKeyRWTFHFGMQQSKQY-LMNIDFBRSA-N
MW384.55 g/mol
LogP4.67
Rot. Bonds6

About 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine

2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine (PubChem CID 135008129) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine
PubChem CID135008129
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine
SMILESC=C1N(S(=O)(=O)c2ccc(C)cc2)CC(C)[C@@]1(CCCC)c1ccccn1
InChIInChI=1S/C22H28N2O2S/c1-5-6-14-22(21-9-7-8-15-23-21)18(3)16-24(19(22)4)27(25,26)20-12-10-17(2)11-13-20/h7-13,15,18H,4-6,14,16H2,1-3H3/t18?,22-/m1/s1
InChIKeyRWTFHFGMQQSKQY-LMNIDFBRSA-N
XLogP4.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-phenyl-2-propyl-4,5-dihydroimidazole
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CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
CID 89013137
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101137371
(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
CID 164626964
1-butyl-3-(4-methylphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
CID 7462909
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
CID 71173028
(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 101112181
2-benzyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydroimidazole
CID 53483626
4-butyltellanyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine?
The IUPAC name of 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine (CID 135008129) is 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine.
What is the SMILES notation for 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine?
The canonical SMILES for 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine is C=C1N(S(=O)(=O)c2ccc(C)cc2)CC(C)[C@@]1(CCCC)c1ccccn1.
What is the InChIKey of 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine?
The InChIKey is RWTFHFGMQQSKQY-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-6-14-22(21-9-7-8-15-23-21)18(3)16-24(19(22)4)27(25,26)20-12-10-17(2)11-13-20/h7-13,15,18H,4-6,14,16H2,1-3H3/t18?,22-/m1/s1.
What are the key properties of 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine?
2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine has a molecular weight of 384.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine is sourced from PubChem (CID 135008129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).