N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide

C10H20ClNO3S — CID 114305435

IUPACN-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)C(CCl)NC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H20ClNO3S/c1-7(2)8(6-11)12-9(13)10(3,4)16(5,14)15/h7-8H,6H2,1-5H3,(H,12,13)
InChIKeyRUKJRTFUYWRGNX-UHFFFAOYSA-N
MW269.79 g/mol
LogP1.19
Rot. Bonds5

About N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide

N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide (PubChem CID 114305435) has the molecular formula C10H20ClNO3S and a molecular weight of 269.79 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide
PubChem CID114305435
Molecular FormulaC10H20ClNO3S
Molecular Weight269.79 g/mol
Exact Mass269.09
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)C(CCl)NC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H20ClNO3S/c1-7(2)8(6-11)12-9(13)10(3,4)16(5,14)15/h7-8H,6H2,1-5H3,(H,12,13)
InChIKeyRUKJRTFUYWRGNX-UHFFFAOYSA-N
XLogP1.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-3-methylpentan-3-yl)-2-methyl-2-methylsulfonylpropanamide
CID 106168157
(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
CID 80750513
N-(5-chloro-4-methylpentyl)-2-methyl-2-methylsulfonylpropanamide
CID 106156757
(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
CID 104964818
(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
CID 107564506
3-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-2,2-dimethylpropanamide
CID 79249535
(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 10562712
N-(4-chloropentyl)-2-methyl-2-methylsulfonylpropanamide
CID 106129452
2-methyl-N-[2-(methylamino)propyl]-2-methylsulfonylpropanamide
CID 103512686
N-(1-chloro-3-methylbutan-2-yl)-2,2-dimethylpropane-1-sulfonamide
CID 79267130
N-(1-amino-4-methylpentan-3-yl)-2,2-dimethylbutanamide
CID 106356781
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2,2-dimethylpropanamide
CID 39086823

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide (CID 114305435) is N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide is CC(C)C(CCl)NC(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is RUKJRTFUYWRGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO3S/c1-7(2)8(6-11)12-9(13)10(3,4)16(5,14)15/h7-8H,6H2,1-5H3,(H,12,13).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide?
N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 269.79 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 114305435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).