2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide

C16H23ClFNO3S — CID 51946893

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H23ClFNO3S/c1-11(2)4-5-12(3)19-16(20)10-23(21,22)9-13-6-7-14(18)8-15(13)17/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyRVPOLQRAENWYMY-LBPRGKRZSA-N
MW363.88 g/mol
LogP3.33
Rot. Bonds8

About 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide

2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide (PubChem CID 51946893) has the molecular formula C16H23ClFNO3S and a molecular weight of 363.88 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
PubChem CID51946893
Molecular FormulaC16H23ClFNO3S
Molecular Weight363.88 g/mol
Exact Mass363.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H23ClFNO3S/c1-11(2)4-5-12(3)19-16(20)10-23(21,22)9-13-6-7-14(18)8-15(13)17/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyRVPOLQRAENWYMY-LBPRGKRZSA-N
XLogP3.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
2-benzylsulfonyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2210190
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
3-[(2-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 4615987
3-[(3-chlorobenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 5068934
N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 20968320
2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmethanesulfinyl]-N-isopropyl-acetamide
CID 44398410
3-[(2-chlorobenzyl)thio]-N-cyclohexylpropanamide
CID 3379555
3-(4-chlorophenyl)sulfonyl-N-(2-methylcyclohexyl)propanamide
CID 4012085
N-(2-chlorobenzyl)-3-[(2-fluorobenzyl)sulfonyl]propanamide
CID 4148310
(2E)-N-(1,1-dioxothiolan-3-yl)-3-(2-chlorophenyl)prop-2-enamide
CID 5334713
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 20968376

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide (CID 51946893) is 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide is CC(C)CC[C@H](C)NC(=O)CS(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The InChIKey is RVPOLQRAENWYMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClFNO3S/c1-11(2)4-5-12(3)19-16(20)10-23(21,22)9-13-6-7-14(18)8-15(13)17/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide has a molecular weight of 363.88 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 51946893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).