(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene

C36H38N4O4S2 — CID 177392311

IUPAC(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@]34CCN(C)[C@@H]2[C@]32CCN(C)[C@H]4N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H38N4O4S2/c1-25-13-17-27(18-14-25)45(41,42)39-31-11-7-5-9-29(31)36-22-23-37(3)33(39)35(36)21-24-38(4)34(36)40(32-12-8-6-10-30(32)35)46(43,44)28-19-15-26(2)16-20-28/h5-20,33-34H,21-24H2,1-4H3/t33-,34-,35+,36+/m0/s1
InChIKeyJBXOTFRZJFDAJC-CLLHQPRTSA-N
MW654.86 g/mol
LogP5.22
Rot. Bonds4

About (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene

(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene (PubChem CID 177392311) has the molecular formula C36H38N4O4S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene.

Molecular Properties

Compound Name(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
PubChem CID177392311
Molecular FormulaC36H38N4O4S2
Molecular Weight654.86 g/mol
Exact Mass654.23
IUPAC Name(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@]34CCN(C)[C@@H]2[C@]32CCN(C)[C@H]4N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H38N4O4S2/c1-25-13-17-27(18-14-25)45(41,42)39-31-11-7-5-9-29(31)36-22-23-37(3)33(39)35(36)21-24-38(4)34(36)40(32-12-8-6-10-30(32)35)46(43,44)28-19-15-26(2)16-20-28/h5-20,33-34H,21-24H2,1-4H3/t33-,34-,35+,36+/m0/s1
InChIKeyJBXOTFRZJFDAJC-CLLHQPRTSA-N
XLogP5.22
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?
The IUPAC name of (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene (CID 177392311) is (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene.
What is the SMILES notation for (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?
The canonical SMILES for (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@]34CCN(C)[C@@H]2[C@]32CCN(C)[C@H]4N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?
The InChIKey is JBXOTFRZJFDAJC-CLLHQPRTSA-N. The full InChI is InChI=1S/C36H38N4O4S2/c1-25-13-17-27(18-14-25)45(41,42)39-31-11-7-5-9-29(31)36-22-23-37(3)33(39)35(36)21-24-38(4)34(36)40(32-12-8-6-10-30(32)35)46(43,44)28-19-15-26(2)16-20-28/h5-20,33-34H,21-24H2,1-4H3/t33-,34-,35+,36+/m0/s1.
What are the key properties of (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene has a molecular weight of 654.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene is sourced from PubChem (CID 177392311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).