2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine

C17H21NO2S — CID 11771127

IUPAC2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCC3=C(CCCC=C3)C2)cc1
InChIInChI=1S/C17H21NO2S/c1-14-7-9-17(10-8-14)21(19,20)18-12-11-15-5-3-2-4-6-16(15)13-18/h3,5,7-10H,2,4,6,11-13H2,1H3
InChIKeyHMFJSTWPWHZZBT-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine

2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine (PubChem CID 11771127) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
PubChem CID11771127
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCC3=C(CCCC=C3)C2)cc1
InChIInChI=1S/C17H21NO2S/c1-14-7-9-17(10-8-14)21(19,20)18-12-11-15-5-3-2-4-6-16(15)13-18/h3,5,7-10H,2,4,6,11-13H2,1H3
InChIKeyHMFJSTWPWHZZBT-UHFFFAOYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4Z)-2-(4-methylphenyl)sulfonyl-3,6,7,8,9,10-hexahydro-1H-cyclonona[c]pyrrole
CID 102377027
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole
CID 101426605
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one
CID 102167757
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
CID 177481345
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine (CID 11771127) is 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine is Cc1ccc(S(=O)(=O)N2CCC3=C(CCCC=C3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine?
The InChIKey is HMFJSTWPWHZZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-14-7-9-17(10-8-14)21(19,20)18-12-11-15-5-3-2-4-6-16(15)13-18/h3,5,7-10H,2,4,6,11-13H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine?
2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine has a molecular weight of 303.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine is sourced from PubChem (CID 11771127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).