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

C25H31ClN4O7S — CID 67120884

IUPAC[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
SMILESNC(=O)OC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C25H31ClN4O7S/c26-17-10-12-18(13-11-17)38(35,36)29-23(33)25-15-16(25)7-4-2-1-3-5-9-20(37-24(27)34)22(32)30-14-6-8-19(30)21(31)28-25/h4,7,10-13,16,19-20H,1-3,5-6,8-9,14-15H2,(H2,27,34)(H,28,31)(H,29,33)/b7-4+
InChIKeyDMVWMZMGNVWPPH-QPJJXVBHSA-N
MW567.06 g/mol
LogP2.00
Rot. Bonds4

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

[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (PubChem CID 67120884) has the molecular formula C25H31ClN4O7S and a molecular weight of 567.06 g/mol. Its IUPAC name is [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

Molecular Properties

Compound Name[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
PubChem CID67120884
Molecular FormulaC25H31ClN4O7S
Molecular Weight567.06 g/mol
Exact Mass566.16
IUPAC Name[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
SMILESNC(=O)OC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C25H31ClN4O7S/c26-17-10-12-18(13-11-17)38(35,36)29-23(33)25-15-16(25)7-4-2-1-3-5-9-20(37-24(27)34)22(32)30-14-6-8-19(30)21(31)28-25/h4,7,10-13,16,19-20H,1-3,5-6,8-9,14-15H2,(H2,27,34)(H,28,31)(H,29,33)/b7-4+
InChIKeyDMVWMZMGNVWPPH-QPJJXVBHSA-N
XLogP2.00
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.06
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate with MolForge

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Related Compounds

[(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-[(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
[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120270
[(7Z)-4-(cyclobutylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67105720
[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120903
[(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
[(1S,4R,6S,14S)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 91472448
[(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
[(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
[(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
[(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 68790529

Frequently Asked Questions

What is the IUPAC name of [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The IUPAC name of [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (CID 67120884) is [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.
What is the SMILES notation for [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The canonical SMILES for [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is NC(=O)OC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The InChIKey is DMVWMZMGNVWPPH-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H31ClN4O7S/c26-17-10-12-18(13-11-17)38(35,36)29-23(33)25-15-16(25)7-4-2-1-3-5-9-20(37-24(27)34)22(32)30-14-6-8-19(30)21(31)28-25/h4,7,10-13,16,19-20H,1-3,5-6,8-9,14-15H2,(H2,27,34)(H,28,31)(H,29,33)/b7-4+.
What are the key properties of [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate has a molecular weight of 567.06 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is sourced from PubChem (CID 67120884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).