1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C30H43N3O3S — CID 110065564

IUPAC1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCCCc1ccc(S(=O)(=O)N2CCCN(C(C)=O)c3ccccc3CN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C30H43N3O3S/c1-3-10-26-15-17-29(18-16-26)37(35,36)32-19-9-20-33(25(2)34)30-14-8-7-13-28(30)24-31(21-22-32)23-27-11-5-4-6-12-27/h7-8,13-18,27H,3-6,9-12,19-24H2,1-2H3
InChIKeyVRHKNESEESWTEU-UHFFFAOYSA-N
MW525.76 g/mol
LogP5.47
Rot. Bonds6

About 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110065564) has the molecular formula C30H43N3O3S and a molecular weight of 525.76 g/mol. Its IUPAC name is 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID110065564
Molecular FormulaC30H43N3O3S
Molecular Weight525.76 g/mol
Exact Mass525.30
IUPAC Name1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCCCc1ccc(S(=O)(=O)N2CCCN(C(C)=O)c3ccccc3CN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C30H43N3O3S/c1-3-10-26-15-17-29(18-16-26)37(35,36)32-19-9-20-33(25(2)34)30-14-8-7-13-28(30)24-31(21-22-32)23-27-11-5-4-6-12-27/h7-8,13-18,27H,3-6,9-12,19-24H2,1-2H3
InChIKeyVRHKNESEESWTEU-UHFFFAOYSA-N
XLogP5.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110065573
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393646
1-(2-nitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 9108511
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
1-[9-(1-benzylpiperidin-4-yl)-6-methylsulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110063172
4-(benzenesulfonyl)-1-(4-propylphenyl)sulfonylpiperidine
CID 90589463
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16582502
1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074604
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882

Frequently Asked Questions

What is the IUPAC name of 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110065564) is 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CCCc1ccc(S(=O)(=O)N2CCCN(C(C)=O)c3ccccc3CN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is VRHKNESEESWTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3S/c1-3-10-26-15-17-29(18-16-26)37(35,36)32-19-9-20-33(25(2)34)30-14-8-7-13-28(30)24-31(21-22-32)23-27-11-5-4-6-12-27/h7-8,13-18,27H,3-6,9-12,19-24H2,1-2H3.
What are the key properties of 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 525.76 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(cyclohexylmethyl)-6-(4-propylphenyl)sulfonyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110065564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).