6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide

C19H19Cl2N3O3S — CID 71555127

IUPAC6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CC2CN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C19H19Cl2N3O3S/c20-15-7-6-13(17(21)8-15)9-22-19(25)23-10-14-11-24(18(14)12-23)28(26,27)16-4-2-1-3-5-16/h1-8,14,18H,9-12H2,(H,22,25)
InChIKeySNDOPLDGRCNUQN-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.21
Rot. Bonds4

About 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide

6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 71555127) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

Compound Name6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID71555127
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CC2CN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C19H19Cl2N3O3S/c20-15-7-6-13(17(21)8-15)9-22-19(25)23-10-14-11-24(18(14)12-23)28(26,27)16-4-2-1-3-5-16/h1-8,14,18H,9-12H2,(H,22,25)
InChIKeySNDOPLDGRCNUQN-UHFFFAOYSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
The IUPAC name of 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide (CID 71555127) is 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide.
What is the SMILES notation for 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
The canonical SMILES for 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)N1CC2CN(S(=O)(=O)c3ccccc3)C2C1.
What is the InChIKey of 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is SNDOPLDGRCNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c20-15-7-6-13(17(21)8-15)9-22-19(25)23-10-14-11-24(18(14)12-23)28(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)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 440.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 71555127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).