3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol

C15H21NO3S — CID 11162242

IUPAC3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol
SMILESCc1ccc(S(=O)(=O)/C=C2\CCCN2CCCO)cc1
InChIInChI=1S/C15H21NO3S/c1-13-5-7-15(8-6-13)20(18,19)12-14-4-2-9-16(14)10-3-11-17/h5-8,12,17H,2-4,9-11H2,1H3/b14-12+
InChIKeyNGSLGIAZJBEWFE-WYMLVPIESA-N
MW295.40 g/mol
LogP2.09
Rot. Bonds5

About 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol

3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol (PubChem CID 11162242) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol
PubChem CID11162242
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol
SMILESCc1ccc(S(=O)(=O)/C=C2\CCCN2CCCO)cc1
InChIInChI=1S/C15H21NO3S/c1-13-5-7-15(8-6-13)20(18,19)12-14-4-2-9-16(14)10-3-11-17/h5-8,12,17H,2-4,9-11H2,1H3/b14-12+
InChIKeyNGSLGIAZJBEWFE-WYMLVPIESA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(4-methylphenyl)sulfonylprop-2-en-1-ol
CID 14296310
N-(1-ethylpyrrolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 3079975
4-methylbenzenesulfonic acid;3-trimethylsilylpropan-1-ol
CID 71319867
1-methyl-4-[(4-methylphenyl)sulfonylmethylidene]pyridine
CID 71348390
3-(5,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-ol
CID 110928546
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
(NE)-4-methyl-N-(1-prop-2-enylpiperidin-2-ylidene)benzenesulfonamide
CID 44597895
tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride
CID 161277475
3-(2-methylidenepyrrolidin-1-yl)propan-1-ol
CID 161126479
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol?
The IUPAC name of 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol (CID 11162242) is 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol is Cc1ccc(S(=O)(=O)/C=C2\CCCN2CCCO)cc1.
What is the InChIKey of 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol?
The InChIKey is NGSLGIAZJBEWFE-WYMLVPIESA-N. The full InChI is InChI=1S/C15H21NO3S/c1-13-5-7-15(8-6-13)20(18,19)12-14-4-2-9-16(14)10-3-11-17/h5-8,12,17H,2-4,9-11H2,1H3/b14-12+.
What are the key properties of 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol?
3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol has a molecular weight of 295.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-methylphenyl)sulfonylmethylidene]pyrrolidin-1-yl]propan-1-ol is sourced from PubChem (CID 11162242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).