(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide

C15H22ClFN2O3S2 — CID 95305607

IUPAC(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)N[C@H](CCSC)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H22ClFN2O3S2/c1-4-24(21,22)18-14(8-9-23-3)15(20)19(2)10-11-12(16)6-5-7-13(11)17/h5-7,14,18H,4,8-10H2,1-3H3/t14-/m1/s1
InChIKeyRUCIUOZEGSKLTO-CQSZACIVSA-N
MW396.94 g/mol
LogP2.50
Rot. Bonds9

About (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide

(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide (PubChem CID 95305607) has the molecular formula C15H22ClFN2O3S2 and a molecular weight of 396.94 g/mol. Its IUPAC name is (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide
PubChem CID95305607
Molecular FormulaC15H22ClFN2O3S2
Molecular Weight396.94 g/mol
Exact Mass396.07
IUPAC Name(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)N[C@H](CCSC)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H22ClFN2O3S2/c1-4-24(21,22)18-14(8-9-23-3)15(20)19(2)10-11-12(16)6-5-7-13(11)17/h5-7,14,18H,4,8-10H2,1-3H3/t14-/m1/s1
InChIKeyRUCIUOZEGSKLTO-CQSZACIVSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpentanamide
CID 93367493
2-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpentanamide
CID 65229679
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267721
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126445534
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 61165388
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
N-[(2-chloro-6-fluorophenyl)methyl]-2-(methanesulfonamido)-N-methylbenzamide
CID 51162479
N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide
CID 55360534
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46612461
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55330671
(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 94825011

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide (CID 95305607) is (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide is CCS(=O)(=O)N[C@H](CCSC)C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is RUCIUOZEGSKLTO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22ClFN2O3S2/c1-4-24(21,22)18-14(8-9-23-3)15(20)19(2)10-11-12(16)6-5-7-13(11)17/h5-7,14,18H,4,8-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide?
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 396.94 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 95305607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).