(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene

C38H34N2O4S2 — CID 132511083

IUPAC(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
SMILESCc1ccc(S(=O)(=O)N2C[C@]34C=C[C@@]5(CN(S(=O)(=O)c6ccc(C)cc6)C[C@]56C=C[C@@]3(C2)c2ccccc26)c2ccccc24)cc1
InChIInChI=1S/C38H34N2O4S2/c1-27-11-15-29(16-12-27)45(41,42)39-23-35-19-21-37(33-9-5-3-7-31(33)35)25-40(46(43,44)30-17-13-28(2)14-18-30)26-38(37)22-20-36(35,24-39)32-8-4-6-10-34(32)38/h3-22H,23-26H2,1-2H3/t35-,36+,37+,38-
InChIKeyLTMVAOPERLYGPS-XGEXKBAQSA-N
MW646.83 g/mol
LogP5.52
Rot. Bonds4

About (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene

(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene (PubChem CID 132511083) has the molecular formula C38H34N2O4S2 and a molecular weight of 646.83 g/mol. Its IUPAC name is (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene.

Molecular Properties

Compound Name(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
PubChem CID132511083
Molecular FormulaC38H34N2O4S2
Molecular Weight646.83 g/mol
Exact Mass646.20
IUPAC Name(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
SMILESCc1ccc(S(=O)(=O)N2C[C@]34C=C[C@@]5(CN(S(=O)(=O)c6ccc(C)cc6)C[C@]56C=C[C@@]3(C2)c2ccccc26)c2ccccc24)cc1
InChIInChI=1S/C38H34N2O4S2/c1-27-11-15-29(16-12-27)45(41,42)39-23-35-19-21-37(33-9-5-3-7-31(33)35)25-40(46(43,44)30-17-13-28(2)14-18-30)26-38(37)22-20-36(35,24-39)32-8-4-6-10-34(32)38/h3-22H,23-26H2,1-2H3/t35-,36+,37+,38-
InChIKeyLTMVAOPERLYGPS-XGEXKBAQSA-N
XLogP5.52
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene with MolForge

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Related Compounds

(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
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2-azaspiro[3.3]heptane;2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptane
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Frequently Asked Questions

What is the IUPAC name of (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene?
The IUPAC name of (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene (CID 132511083) is (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene.
What is the SMILES notation for (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene?
The canonical SMILES for (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene is Cc1ccc(S(=O)(=O)N2C[C@]34C=C[C@@]5(CN(S(=O)(=O)c6ccc(C)cc6)C[C@]56C=C[C@@]3(C2)c2ccccc26)c2ccccc24)cc1.
What is the InChIKey of (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene?
The InChIKey is LTMVAOPERLYGPS-XGEXKBAQSA-N. The full InChI is InChI=1S/C38H34N2O4S2/c1-27-11-15-29(16-12-27)45(41,42)39-23-35-19-21-37(33-9-5-3-7-31(33)35)25-40(46(43,44)30-17-13-28(2)14-18-30)26-38(37)22-20-36(35,24-39)32-8-4-6-10-34(32)38/h3-22H,23-26H2,1-2H3/t35-,36+,37+,38-.
What are the key properties of (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene?
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene has a molecular weight of 646.83 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene is sourced from PubChem (CID 132511083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).