[(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

C25H30Cl2N4O7S — CID 67120907

IUPAC[(7E)-4-[(3,5-dichlorophenyl)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)c2cc(Cl)cc(Cl)c2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C25H30Cl2N4O7S/c26-16-11-17(27)13-18(12-16)39(36,37)30-23(34)25-14-15(25)7-4-2-1-3-5-9-20(38-24(28)35)22(33)31-10-6-8-19(31)21(32)29-25/h4,7,11-13,15,19-20H,1-3,5-6,8-10,14H2,(H2,28,35)(H,29,32)(H,30,34)/b7-4+
InChIKeyHQVJUQYHIPEEJE-QPJJXVBHSA-N
MW601.51 g/mol
LogP2.65
Rot. Bonds4

About [(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

[(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (PubChem CID 67120907) has the molecular formula C25H30Cl2N4O7S and a molecular weight of 601.51 g/mol. Its IUPAC name is [(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

Molecular Properties

Compound Name[(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
PubChem CID67120907
Molecular FormulaC25H30Cl2N4O7S
Molecular Weight601.51 g/mol
Exact Mass600.12
IUPAC Name[(7E)-4-[(3,5-dichlorophenyl)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)c2cc(Cl)cc(Cl)c2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C25H30Cl2N4O7S/c26-16-11-17(27)13-18(12-16)39(36,37)30-23(34)25-14-15(25)7-4-2-1-3-5-9-20(38-24(28)35)22(33)31-10-6-8-19(31)21(32)29-25/h4,7,11-13,15,19-20H,1-3,5-6,8-10,14H2,(H2,28,35)(H,29,32)(H,30,34)/b7-4+
InChIKeyHQVJUQYHIPEEJE-QPJJXVBHSA-N
XLogP2.65
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 52.65
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

[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120884
[(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)-4-[(4-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120264
[4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120261
[(7E)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 70921806
[(7Z)-4-(cyclobutylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67105720
[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120270
[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
[(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
[(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 [(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The IUPAC name of [(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) is [(7E)-4-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The canonical SMILES for [(7E)-4-[(3,5-dichlorophenyl)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)c2cc(Cl)cc(Cl)c2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of [(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
The InChIKey is HQVJUQYHIPEEJE-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H30Cl2N4O7S/c26-16-11-17(27)13-18(12-16)39(36,37)30-23(34)25-14-15(25)7-4-2-1-3-5-9-20(38-24(28)35)22(33)31-10-6-8-19(31)21(32)29-25/h4,7,11-13,15,19-20H,1-3,5-6,8-10,14H2,(H2,28,35)(H,29,32)(H,30,34)/b7-4+.
What are the key properties of [(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?
[(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate has a molecular weight of 601.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is sourced from PubChem (CID 67120907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).