3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide

C8H16ClNO3S — CID 62726649

IUPAC3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
SMILESCC(CCl)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C8H16ClNO3S/c1-7(6-9)8(11)10-4-3-5-14(2,12)13/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyNURKVKDJGHTPKW-UHFFFAOYSA-N
MW241.74 g/mol
LogP0.41
Rot. Bonds6

About 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide

3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide (PubChem CID 62726649) has the molecular formula C8H16ClNO3S and a molecular weight of 241.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
PubChem CID62726649
Molecular FormulaC8H16ClNO3S
Molecular Weight241.74 g/mol
Exact Mass241.05
IUPAC Name3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
SMILESCC(CCl)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C8H16ClNO3S/c1-7(6-9)8(11)10-4-3-5-14(2,12)13/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyNURKVKDJGHTPKW-UHFFFAOYSA-N
XLogP0.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-methylsulfonylpropyl)acetamide
CID 61019975
3-chloro-N-[2-(methanesulfonamido)ethyl]-2-methylpropanamide
CID 62728659
1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine
CID 65025907
3-chloro-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 62729377
3-chloro-N-[2-(ethylsulfamoyl)ethyl]-2-methylpropanamide
CID 106335463
1-ethyl-3-(3-methylsulfonylpropyl)urea
CID 47481210
1-butyl-3-(3-methylsulfonylpropyl)urea
CID 115597957
propan-2-yl N-(3-methylsulfonylpropyl)carbamate
CID 116655205
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
(2R)-2-amino-3,3-dimethyl-N-(3-methylsulfonylpropyl)butanamide
CID 103929425
N-(3-amino-3-oxopropyl)-3-chloro-2-methylpropanamide
CID 62728851

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide?
The IUPAC name of 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide (CID 62726649) is 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide is CC(CCl)C(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide?
The InChIKey is NURKVKDJGHTPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO3S/c1-7(6-9)8(11)10-4-3-5-14(2,12)13/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide?
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide has a molecular weight of 241.74 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide is sourced from PubChem (CID 62726649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).