(1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane

C25H30N2O6S — CID 11123749

IUPAC(1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]32)cc1
InChIInChI=1S/C25H30N2O6S/c1-16-9-11-19(12-10-16)34(28,29)27-14-18-15-30-26(13-17-7-5-4-6-8-17)20(18)22-21(27)23-24(31-22)33-25(2,3)32-23/h4-12,18,20-24H,13-15H2,1-3H3/t18-,20+,21-,22-,23-,24-/m1/s1
InChIKeyGHDRMJUACMPFIF-VBMBFDHTSA-N
MW486.59 g/mol
LogP2.68
Rot. Bonds4

About (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane

(1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane (PubChem CID 11123749) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane.

Molecular Properties

Compound Name(1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane
PubChem CID11123749
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name(1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]32)cc1
InChIInChI=1S/C25H30N2O6S/c1-16-9-11-19(12-10-16)34(28,29)27-14-18-15-30-26(13-17-7-5-4-6-8-17)20(18)22-21(27)23-24(31-22)33-25(2,3)32-23/h4-12,18,20-24H,13-15H2,1-3H3/t18-,20+,21-,22-,23-,24-/m1/s1
InChIKeyGHDRMJUACMPFIF-VBMBFDHTSA-N
XLogP2.68
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane?
The IUPAC name of (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane (CID 11123749) is (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane.
What is the SMILES notation for (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane?
The canonical SMILES for (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane is Cc1ccc(S(=O)(=O)N2C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]32)cc1.
What is the InChIKey of (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane?
The InChIKey is GHDRMJUACMPFIF-VBMBFDHTSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-16-9-11-19(12-10-16)34(28,29)27-14-18-15-30-26(13-17-7-5-4-6-8-17)20(18)22-21(27)23-24(31-22)33-25(2,3)32-23/h4-12,18,20-24H,13-15H2,1-3H3/t18-,20+,21-,22-,23-,24-/m1/s1.
What are the key properties of (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane?
(1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane has a molecular weight of 486.59 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9R,10R,14R)-3-benzyl-12,12-dimethyl-8-(4-methylphenyl)sulfonyl-4,11,13,15-tetraoxa-3,8-diazatetracyclo[7.6.0.02,6.010,14]pentadecane is sourced from PubChem (CID 11123749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).