(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole

C17H19NO2S — CID 101426605

IUPAC(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=C(C/C=C\C/C=C\3)C2)cc1
InChIInChI=1S/C17H19NO2S/c1-14-8-10-17(11-9-14)21(19,20)18-12-15-6-4-2-3-5-7-16(15)13-18/h2,4-5,7-11H,3,6,12-13H2,1H3/b4-2-,7-5-
InChIKeyXHRKDBQJEZIZMF-ILNZVKDWSA-N
MW301.41 g/mol
LogP3.20
Rot. Bonds2

About (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole

(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole (PubChem CID 101426605) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole.

Molecular Properties

Compound Name(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole
PubChem CID101426605
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=C(C/C=C\C/C=C\3)C2)cc1
InChIInChI=1S/C17H19NO2S/c1-14-8-10-17(11-9-14)21(19,20)18-12-15-6-4-2-3-5-7-16(15)13-18/h2,4-5,7-11H,3,6,12-13H2,1H3/b4-2-,7-5-
InChIKeyXHRKDBQJEZIZMF-ILNZVKDWSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(4-methylphenyl)sulfonyl-3,6,7,8,9,10-hexahydro-1H-cyclonona[c]pyrrole
CID 102377027
2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
CID 11771127
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
1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene
CID 16754963
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
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
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CID 12715310

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole?
The IUPAC name of (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole (CID 101426605) is (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole.
What is the SMILES notation for (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole?
The canonical SMILES for (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole is Cc1ccc(S(=O)(=O)N2CC3=C(C/C=C\C/C=C\3)C2)cc1.
What is the InChIKey of (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole?
The InChIKey is XHRKDBQJEZIZMF-ILNZVKDWSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-14-8-10-17(11-9-14)21(19,20)18-12-15-6-4-2-3-5-7-16(15)13-18/h2,4-5,7-11H,3,6,12-13H2,1H3/b4-2-,7-5-.
What are the key properties of (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole?
(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole has a molecular weight of 301.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole is sourced from PubChem (CID 101426605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).