5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline

C15H22ClNO4S — CID 167744899

IUPAC5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline
SMILESCOCCOc1ccc(Cl)cc1NCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H22ClNO4S/c1-20-7-8-21-14-4-3-12(16)9-13(14)17-10-15(5-6-15)11-22(2,18)19/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyKBQGTGZPLKTZTE-UHFFFAOYSA-N
MW347.86 g/mol
LogP2.60
Rot. Bonds9

About 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline

5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline (PubChem CID 167744899) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline
PubChem CID167744899
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Name5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline
SMILESCOCCOc1ccc(Cl)cc1NCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H22ClNO4S/c1-20-7-8-21-14-4-3-12(16)9-13(14)17-10-15(5-6-15)11-22(2,18)19/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyKBQGTGZPLKTZTE-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate
CID 75397053
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3,4,5-trimethoxybenzamide
CID 2980127
N-[5-chloro-2-(2-methoxyethoxy)phenyl]sulfonylacetamide
CID 167798625
1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea
CID 122143492
N-(5-chloro-2-methoxyphenyl)-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
CID 46417535
2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene
CID 22011430
5-chloro-2-(4-methoxybutoxy)benzenesulfonyl chloride
CID 104647311
1-(2-methoxyethoxy)-4-methyl-2-methylsulfonylbenzene
CID 58551231
5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 107235373
5-chloro-N-[3-chloro-4-(hydroxymethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfonamide
CID 154755060
6-(4-chlorophenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 133344290
5-amino-2-(2-methoxyethoxy)-N-methylbenzenesulfonamide
CID 103287723

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline?
The IUPAC name of 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline (CID 167744899) is 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline.
What is the SMILES notation for 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline?
The canonical SMILES for 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline is COCCOc1ccc(Cl)cc1NCC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline?
The InChIKey is KBQGTGZPLKTZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-20-7-8-21-14-4-3-12(16)9-13(14)17-10-15(5-6-15)11-22(2,18)19/h3-4,9,17H,5-8,10-11H2,1-2H3.
What are the key properties of 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline?
5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline has a molecular weight of 347.86 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline is sourced from PubChem (CID 167744899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).