N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide

C12H14Cl2N2O3S — CID 90595114

IUPACN-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
SMILESO=C(NCCCl)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14Cl2N2O3S/c13-5-6-15-12(17)16-7-11(8-16)20(18,19)10-3-1-9(14)2-4-10/h1-4,11H,5-8H2,(H,15,17)
InChIKeyVRVKQZUMZJGZGZ-UHFFFAOYSA-N
MW337.23 g/mol
LogP1.75
Rot. Bonds4

About N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide

N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide (PubChem CID 90595114) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
PubChem CID90595114
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC NameN-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
SMILESO=C(NCCCl)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14Cl2N2O3S/c13-5-6-15-12(17)16-7-11(8-16)20(18,19)10-3-1-9(14)2-4-10/h1-4,11H,5-8H2,(H,15,17)
InChIKeyVRVKQZUMZJGZGZ-UHFFFAOYSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)sulfonylazetidine-1-carboxamide
CID 90593590
N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
CID 90595119
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-cyclopentylsulfanylethanone
CID 71809508
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
CID 71809474
3-(4-chlorophenyl)sulfonyl-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 90595136
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
CID 90594938
N-[2-(4-chlorophenyl)sulfonylethyl]azetidine-1-carboxamide
CID 132968648
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(4-propylphenyl)methanone
CID 90594845
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(furan-2-yl)methanone
CID 71809455

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
The IUPAC name of N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide (CID 90595114) is N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide is O=C(NCCCl)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
The InChIKey is VRVKQZUMZJGZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c13-5-6-15-12(17)16-7-11(8-16)20(18,19)10-3-1-9(14)2-4-10/h1-4,11H,5-8H2,(H,15,17).
What are the key properties of N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide has a molecular weight of 337.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 90595114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).