3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide

C14H19ClN2O3S — CID 83167961

IUPAC3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCC(=O)NC1CC1
InChIInChI=1S/C14H19ClN2O3S/c1-21(19,20)13-4-2-3-12(15)11(13)9-16-8-7-14(18)17-10-5-6-10/h2-4,10,16H,5-9H2,1H3,(H,17,18)
InChIKeyNQRCYYOFMJELNK-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.50
Rot. Bonds7

About 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide

3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide (PubChem CID 83167961) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
PubChem CID83167961
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCC(=O)NC1CC1
InChIInChI=1S/C14H19ClN2O3S/c1-21(19,20)13-4-2-3-12(15)11(13)9-16-8-7-14(18)17-10-5-6-10/h2-4,10,16H,5-9H2,1H3,(H,17,18)
InChIKeyNQRCYYOFMJELNK-UHFFFAOYSA-N
XLogP1.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-methylethanesulfonamide
CID 102674823
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 104589757
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 83168945
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]cyclohexan-1-ol
CID 83170359
N-cyclopropyl-2-(2,6-dichlorophenyl)acetamide
CID 2682749
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 104589883
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
N-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanamide
CID 114598969

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide?
The IUPAC name of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide (CID 83167961) is 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide is CS(=O)(=O)c1cccc(Cl)c1CNCCC(=O)NC1CC1.
What is the InChIKey of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide?
The InChIKey is NQRCYYOFMJELNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-21(19,20)13-4-2-3-12(15)11(13)9-16-8-7-14(18)17-10-5-6-10/h2-4,10,16H,5-9H2,1H3,(H,17,18).
What are the key properties of 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide?
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide has a molecular weight of 330.84 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide is sourced from PubChem (CID 83167961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).