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

C20H21Cl2N3O3S — CID 142769107

IUPAC6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CC2CN(S(=O)(=O)Cc3ccccc3)C2C1
InChIInChI=1S/C20H21Cl2N3O3S/c21-17-7-6-15(18(22)8-17)9-23-20(26)24-10-16-11-25(19(16)12-24)29(27,28)13-14-4-2-1-3-5-14/h1-8,16,19H,9-13H2,(H,23,26)
InChIKeySEHKMXQNKPRJPN-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.35
Rot. Bonds5

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

6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 142769107) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

Compound Name6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID142769107
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC Name6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CC2CN(S(=O)(=O)Cc3ccccc3)C2C1
InChIInChI=1S/C20H21Cl2N3O3S/c21-17-7-6-15(18(22)8-17)9-23-20(26)24-10-16-11-25(19(16)12-24)29(27,28)13-14-4-2-1-3-5-14/h1-8,16,19H,9-13H2,(H,23,26)
InChIKeySEHKMXQNKPRJPN-UHFFFAOYSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-Chlorophenylsulfonyl)-N-(2,4-dichlorobenzyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide
CID 71554977
1-(4-Chloro-benzenesulfonyl)-1,6-diaza-spiro[3.3]heptane-6-carboxylic acid 2,4-dichloro-benzylamide
CID 71555048
rac-6-Benzenesulfonyl-3,6-diaza-bicyclo[3.2.0]heptane-3-carboxylic acid 2,4-dichloro-benzylamide
CID 71555127
2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 52916644
(3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125237866
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 112806267
3-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidine-1-carboxamide
CID 57670281
Rac-3,6-diaza-bicyclo[3.2.0]heptane-3-carboxylic acid 2,4-dichloro-benzylamide
CID 89523946
[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl] N-[(2,4-dichlorophenyl)methyl]carbamate
CID 121300172
N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide
CID 142769098
1-[(4-chlorophenyl)methylsulfonyl]-N-[(2,4-dichlorophenyl)methyl]-1,6-diazaspiro[3.3]heptane-6-carboxamide
CID 142769108
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-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
The IUPAC name of 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide (CID 142769107) is 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide.
What is the SMILES notation for 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
The canonical SMILES for 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)N1CC2CN(S(=O)(=O)Cc3ccccc3)C2C1.
What is the InChIKey of 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is SEHKMXQNKPRJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c21-17-7-6-15(18(22)8-17)9-23-20(26)24-10-16-11-25(19(16)12-24)29(27,28)13-14-4-2-1-3-5-14/h1-8,16,19H,9-13H2,(H,23,26).
What are the key properties of 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide?
6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 454.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfonyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 142769107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).