6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine

C15H15ClN2O2S — CID 101384668

IUPAC6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine
SMILESCc1ccc(S(=O)(=O)N2Cc3cnc(CCl)cc3C2)cc1
InChIInChI=1S/C15H15ClN2O2S/c1-11-2-4-15(5-3-11)21(19,20)18-9-12-6-14(7-16)17-8-13(12)10-18/h2-6,8H,7,9-10H2,1H3
InChIKeyDAOIUSUEKKJMBW-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.83
Rot. Bonds3

About 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine

6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine (PubChem CID 101384668) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine
PubChem CID101384668
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine
SMILESCc1ccc(S(=O)(=O)N2Cc3cnc(CCl)cc3C2)cc1
InChIInChI=1S/C15H15ClN2O2S/c1-11-2-4-15(5-3-11)21(19,20)18-9-12-6-14(7-16)17-8-13(12)10-18/h2-6,8H,7,9-10H2,1H3
InChIKeyDAOIUSUEKKJMBW-UHFFFAOYSA-N
XLogP2.83
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine?
The IUPAC name of 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine (CID 101384668) is 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine?
The canonical SMILES for 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine is Cc1ccc(S(=O)(=O)N2Cc3cnc(CCl)cc3C2)cc1.
What is the InChIKey of 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine?
The InChIKey is DAOIUSUEKKJMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-11-2-4-15(5-3-11)21(19,20)18-9-12-6-14(7-16)17-8-13(12)10-18/h2-6,8H,7,9-10H2,1H3.
What are the key properties of 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine?
6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine has a molecular weight of 322.82 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 101384668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).