15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene

C42H43N3O2S — CID 162404477

IUPAC15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
SMILESCCCCCCn1c2ccccc2c2cc3c(cc21)c1cc2c(cc1n3S(=O)(=O)c1ccccc1)c1ccccc1n2CCCCCC
InChIInChI=1S/C42H43N3O2S/c1-3-5-7-16-24-43-37-22-14-12-20-31(37)33-28-41-35(26-39(33)43)36-27-40-34(29-42(36)45(41)48(46,47)30-18-10-9-11-19-30)32-21-13-15-23-38(32)44(40)25-17-8-6-4-2/h9-15,18-23,26-29H,3-8,16-17,24-25H2,1-2H3
InChIKeyBRTOHCFDQSDGHP-UHFFFAOYSA-N
MW653.89 g/mol
LogP11.41
Rot. Bonds12

About 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene

15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene (PubChem CID 162404477) has the molecular formula C42H43N3O2S and a molecular weight of 653.89 g/mol. Its IUPAC name is 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene.

Molecular Properties

Compound Name15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
PubChem CID162404477
Molecular FormulaC42H43N3O2S
Molecular Weight653.89 g/mol
Exact Mass653.31
IUPAC Name15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
SMILESCCCCCCn1c2ccccc2c2cc3c(cc21)c1cc2c(cc1n3S(=O)(=O)c1ccccc1)c1ccccc1n2CCCCCC
InChIInChI=1S/C42H43N3O2S/c1-3-5-7-16-24-43-37-22-14-12-20-31(37)33-28-41-35(26-39(33)43)36-27-40-34(29-42(36)45(41)48(46,47)30-18-10-9-11-19-30)32-21-13-15-23-38(32)44(40)25-17-8-6-4-2/h9-15,18-23,26-29H,3-8,16-17,24-25H2,1-2H3
InChIKeyBRTOHCFDQSDGHP-UHFFFAOYSA-N
XLogP11.41
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.89
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene with MolForge

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Related Compounds

(9-Benzenesulfonyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)dimethylamine
CID 16222448
N,N-dimethyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222450
9-(benzenesulfonyl)-6-fluoro-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222761
6-fluoro-9-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222865
N-(9-ethyl-9H-carbazol-3-yl)-2-methylbenzenesulfonamide
CID 1725747
1-ethyl-2-methyl-3-[1-(phenylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indole
CID 6622557
1-Ethyl-2-methyl-3-[1-(4-methylbenzenesulfonyl)-1,2,3,6-tetrahydropyridin-4-YL]-1H-indole
CID 12005383
N,N-dimethyl(9-(phenylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-4-yl)methanamine
CID 44438738
9-(2-fluorophenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 71449796
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
9-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine;hydrochloride
CID 73348100
3-Methyl-2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 101873572

Frequently Asked Questions

What is the IUPAC name of 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
The IUPAC name of 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene (CID 162404477) is 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene.
What is the SMILES notation for 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
The canonical SMILES for 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene is CCCCCCn1c2ccccc2c2cc3c(cc21)c1cc2c(cc1n3S(=O)(=O)c1ccccc1)c1ccccc1n2CCCCCC.
What is the InChIKey of 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
The InChIKey is BRTOHCFDQSDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O2S/c1-3-5-7-16-24-43-37-22-14-12-20-31(37)33-28-41-35(26-39(33)43)36-27-40-34(29-42(36)45(41)48(46,47)30-18-10-9-11-19-30)32-21-13-15-23-38(32)44(40)25-17-8-6-4-2/h9-15,18-23,26-29H,3-8,16-17,24-25H2,1-2H3.
What are the key properties of 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene has a molecular weight of 653.89 g/mol, XLogP of 11.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(benzenesulfonyl)-5,25-dihexyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene is sourced from PubChem (CID 162404477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).