[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate

C19H19Cl2N3O4S — CID 121300172

IUPAC[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1Cl)ON1CC2CN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C19H19Cl2N3O4S/c20-15-7-6-13(17(21)8-15)9-22-19(25)28-23-10-14-11-24(18(14)12-23)29(26,27)16-4-2-1-3-5-16/h1-8,14,18H,9-12H2,(H,22,25)
InChIKeyZFIIOFJDNQJWJN-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.14
Rot. Bonds5

About [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate

[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate (PubChem CID 121300172) has the molecular formula C19H19Cl2N3O4S and a molecular weight of 456.35 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate
PubChem CID121300172
Molecular FormulaC19H19Cl2N3O4S
Molecular Weight456.35 g/mol
Exact Mass455.05
IUPAC Name[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1Cl)ON1CC2CN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C19H19Cl2N3O4S/c20-15-7-6-13(17(21)8-15)9-22-19(25)28-23-10-14-11-24(18(14)12-23)29(26,27)16-4-2-1-3-5-16/h1-8,14,18H,9-12H2,(H,22,25)
InChIKeyZFIIOFJDNQJWJN-UHFFFAOYSA-N
XLogP3.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-6-Benzenesulfonyl-3,6-diaza-bicyclo[3.2.0]heptane-3-carboxylic acid 2,4-dichloro-benzylamide
CID 71555127
[1-(4-chlorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl] N-[(2,4-dichlorophenyl)methyl]carbamate
CID 121300167
6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
CID 142769107
6-(benzenesulfinyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
CID 145570811

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate?
The IUPAC name of [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate (CID 121300172) is [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate?
The canonical SMILES for [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1Cl)ON1CC2CN(S(=O)(=O)c3ccccc3)C2C1.
What is the InChIKey of [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate?
The InChIKey is ZFIIOFJDNQJWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4S/c20-15-7-6-13(17(21)8-15)9-22-19(25)28-23-10-14-11-24(18(14)12-23)29(26,27)16-4-2-1-3-5-16/h1-8,14,18H,9-12H2,(H,22,25).
What are the key properties of [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate?
[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate has a molecular weight of 456.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 121300172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).