2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide

C12H19ClN2O4S2 — CID 104589776

IUPAC2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C12H19ClN2O4S2/c1-3-15-21(18,19)8-7-14-9-10-11(13)5-4-6-12(10)20(2,16)17/h4-6,14-15H,3,7-9H2,1-2H3
InChIKeyMPSNSXBRFDFUIO-UHFFFAOYSA-N
MW354.88 g/mol
LogP0.77
Rot. Bonds8

About 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide

2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide (PubChem CID 104589776) has the molecular formula C12H19ClN2O4S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide
PubChem CID104589776
Molecular FormulaC12H19ClN2O4S2
Molecular Weight354.88 g/mol
Exact Mass354.05
IUPAC Name2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C12H19ClN2O4S2/c1-3-15-21(18,19)8-7-14-9-10-11(13)5-4-6-12(10)20(2,16)17/h4-6,14-15H,3,7-9H2,1-2H3
InChIKeyMPSNSXBRFDFUIO-UHFFFAOYSA-N
XLogP0.77
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-methylethanesulfonamide
CID 102674823
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 83168945
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl carbamate
CID 83209467
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 104589757
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine
CID 83170748
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-pyridin-2-ylethanamine
CID 83168922
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 83169424
2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine
CID 104589766
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 83169413
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-morpholin-4-ylethanamine
CID 83169171

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide (CID 104589776) is 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide?
The InChIKey is MPSNSXBRFDFUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S2/c1-3-15-21(18,19)8-7-14-9-10-11(13)5-4-6-12(10)20(2,16)17/h4-6,14-15H,3,7-9H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide?
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide has a molecular weight of 354.88 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide is sourced from PubChem (CID 104589776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).