[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

C22H34N4O7S — CID 67120903

IUPAC[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
SMILESCCCS(=O)(=O)NC(=O)C12CC1C=CCCCCCC(OC(N)=O)C(=O)N1CCCC1C(=O)N2
InChIInChI=1S/C22H34N4O7S/c1-2-13-34(31,32)25-20(29)22-14-15(22)9-6-4-3-5-7-11-17(33-21(23)30)19(28)26-12-8-10-16(26)18(27)24-22/h6,9,15-17H,2-5,7-8,10-14H2,1H3,(H2,23,30)(H,24,27)(H,25,29)
InChIKeyRPMQRFMMVNDBDE-UHFFFAOYSA-N
MW498.60 g/mol
LogP0.69
Rot. Bonds5

About [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (PubChem CID 67120903) has the molecular formula C22H34N4O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

Molecular Properties

Compound Name[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
PubChem CID67120903
Molecular FormulaC22H34N4O7S
Molecular Weight498.60 g/mol
Exact Mass498.21
IUPAC Name[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
SMILESCCCS(=O)(=O)NC(=O)C12CC1C=CCCCCCC(OC(N)=O)C(=O)N1CCCC1C(=O)N2
InChIInChI=1S/C22H34N4O7S/c1-2-13-34(31,32)25-20(29)22-14-15(22)9-6-4-3-5-7-11-17(33-21(23)30)19(28)26-12-8-10-16(26)18(27)24-22/h6,9,15-17H,2-5,7-8,10-14H2,1H3,(H2,23,30)(H,24,27)(H,25,29)
InChIKeyRPMQRFMMVNDBDE-UHFFFAOYSA-N
XLogP0.69
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(7Z)-4-(cyclobutylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67105720
[(7Z)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67107030
[(7E)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67107031
[(7E)-4-[(2,6-dimethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 68789714
[(7E)-4-[(4-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120264
[(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120907
[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120884
[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120270
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
[(7E)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 70921806
[4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120261
[(7E)-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67106731

Frequently Asked Questions

What is the IUPAC name of [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The IUPAC name of [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (CID 67120903) is [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.
What is the SMILES notation for [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The canonical SMILES for [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is CCCS(=O)(=O)NC(=O)C12CC1C=CCCCCCC(OC(N)=O)C(=O)N1CCCC1C(=O)N2.
What is the InChIKey of [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The InChIKey is RPMQRFMMVNDBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O7S/c1-2-13-34(31,32)25-20(29)22-14-15(22)9-6-4-3-5-7-11-17(33-21(23)30)19(28)26-12-8-10-16(26)18(27)24-22/h6,9,15-17H,2-5,7-8,10-14H2,1H3,(H2,23,30)(H,24,27)(H,25,29).
What are the key properties of [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate has a molecular weight of 498.60 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is sourced from PubChem (CID 67120903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).