[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate

C13H16N2O4S — CID 11380917

IUPAC[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
SMILESCc1ccc(S(=O)(=O)N2CC=C(COC(N)=O)C2)cc1
InChIInChI=1S/C13H16N2O4S/c1-10-2-4-12(5-3-10)20(17,18)15-7-6-11(8-15)9-19-13(14)16/h2-6H,7-9H2,1H3,(H2,14,16)
InChIKeySNQLSKIRAQYECV-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.02
Rot. Bonds4

About [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate

[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate (PubChem CID 11380917) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
PubChem CID11380917
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
SMILESCc1ccc(S(=O)(=O)N2CC=C(COC(N)=O)C2)cc1
InChIInChI=1S/C13H16N2O4S/c1-10-2-4-12(5-3-10)20(17,18)15-7-6-11(8-15)9-19-13(14)16/h2-6H,7-9H2,1H3,(H2,14,16)
InChIKeySNQLSKIRAQYECV-UHFFFAOYSA-N
XLogP1.02
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101172518
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine
CID 102073509
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate
CID 122213063

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate (CID 11380917) is [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate is Cc1ccc(S(=O)(=O)N2CC=C(COC(N)=O)C2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate?
The InChIKey is SNQLSKIRAQYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10-2-4-12(5-3-10)20(17,18)15-7-6-11(8-15)9-19-13(14)16/h2-6H,7-9H2,1H3,(H2,14,16).
What are the key properties of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate?
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate has a molecular weight of 296.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate is sourced from PubChem (CID 11380917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).