(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide

C16H25ClN2O4S — CID 100565890

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N[C@@H](C)C(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H25ClN2O4S/c1-10(2)11(3)18-16(20)12(4)19(24(6,21)22)13-7-8-15(23-5)14(17)9-13/h7-12H,1-6H3,(H,18,20)/t11-,12-/m0/s1
InChIKeyYMAOKZJPBAEJAG-RYUDHWBXSA-N
MW376.91 g/mol
LogP2.66
Rot. Bonds7

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide (PubChem CID 100565890) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
PubChem CID100565890
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N[C@@H](C)C(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H25ClN2O4S/c1-10(2)11(3)18-16(20)12(4)19(24(6,21)22)13-7-8-15(23-5)14(17)9-13/h7-12H,1-6H3,(H,18,20)/t11-,12-/m0/s1
InChIKeyYMAOKZJPBAEJAG-RYUDHWBXSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 41468656
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 43886596
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100564819
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 92685213
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190601
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 95119189
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125074003
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133160344
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978487
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide (CID 100565890) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide is COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)C(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide?
The InChIKey is YMAOKZJPBAEJAG-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25ClN2O4S/c1-10(2)11(3)18-16(20)12(4)19(24(6,21)22)13-7-8-15(23-5)14(17)9-13/h7-12H,1-6H3,(H,18,20)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide has a molecular weight of 376.91 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide is sourced from PubChem (CID 100565890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).