1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole

C18H16N2O4S — CID 135011374

IUPAC1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cccc2Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O4S/c1-14-8-10-17(11-9-14)25(23,24)19-12-4-6-16(19)13-15-5-2-3-7-18(15)20(21)22/h2-12H,13H2,1H3
InChIKeyIMHJPHPSVLJWTN-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.53
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole

1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole (PubChem CID 135011374) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole
PubChem CID135011374
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cccc2Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O4S/c1-14-8-10-17(11-9-14)25(23,24)19-12-4-6-16(19)13-15-5-2-3-7-18(15)20(21)22/h2-12H,13H2,1H3
InChIKeyIMHJPHPSVLJWTN-UHFFFAOYSA-N
XLogP3.53
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine
CID 154722122
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 158309299
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7334225
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
CID 66403859
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102520229

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole (CID 135011374) is 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole is Cc1ccc(S(=O)(=O)n2cccc2Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole?
The InChIKey is IMHJPHPSVLJWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-14-8-10-17(11-9-14)25(23,24)19-12-4-6-16(19)13-15-5-2-3-7-18(15)20(21)22/h2-12H,13H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole?
1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole has a molecular weight of 356.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole is sourced from PubChem (CID 135011374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).