N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide

C8H15Cl2NO3S — CID 104520204

IUPACN,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(CCCl)CCCl)S(C)(=O)=O
InChIInChI=1S/C8H15Cl2NO3S/c1-7(15(2,13)14)8(12)11(5-3-9)6-4-10/h7H,3-6H2,1-2H3
InChIKeyOVYZLFDFRQKYFV-UHFFFAOYSA-N
MW276.19 g/mol
LogP0.73
Rot. Bonds6

About N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide

N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide (PubChem CID 104520204) has the molecular formula C8H15Cl2NO3S and a molecular weight of 276.19 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide
PubChem CID104520204
Molecular FormulaC8H15Cl2NO3S
Molecular Weight276.19 g/mol
Exact Mass275.01
IUPAC NameN,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(CCCl)CCCl)S(C)(=O)=O
InChIInChI=1S/C8H15Cl2NO3S/c1-7(15(2,13)14)8(12)11(5-3-9)6-4-10/h7H,3-6H2,1-2H3
InChIKeyOVYZLFDFRQKYFV-UHFFFAOYSA-N
XLogP0.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115772414
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-methylsulfonylpropanamide
CID 115772770
2-[2-methylpropyl(2-methylsulfonylpropanoyl)amino]acetic acid
CID 115730555
N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide
CID 112686400
N,N-bis(2-chloroethyl)-2-ethylbutanamide
CID 79018634
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104519364
N-(2-chloroethyl)-N-ethyl-2-methylpropanamide
CID 63395001
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide
CID 104522292
N-(2-chloroethyl)-2-methyl-N-propylbutanamide
CID 63393003
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104521764
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104519374
N-benzyl-N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582885

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide?
The IUPAC name of N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide (CID 104520204) is N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide is CC(C(=O)N(CCCl)CCCl)S(C)(=O)=O.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide?
The InChIKey is OVYZLFDFRQKYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2NO3S/c1-7(15(2,13)14)8(12)11(5-3-9)6-4-10/h7H,3-6H2,1-2H3.
What are the key properties of N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide?
N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide has a molecular weight of 276.19 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).