(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide

C17H26ClN3O4S — CID 95119189

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NC2CCN(C)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C17H26ClN3O4S/c1-12(17(22)19-13-7-9-20(2)10-8-13)21(26(4,23)24)14-5-6-16(25-3)15(18)11-14/h5-6,11-13H,7-10H2,1-4H3,(H,19,22)/t12-/m0/s1
InChIKeyIXFXCHCGMRYINI-LBPRGKRZSA-N
MW403.93 g/mol
LogP1.71
Rot. Bonds6

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide (PubChem CID 95119189) has the molecular formula C17H26ClN3O4S and a molecular weight of 403.93 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
PubChem CID95119189
Molecular FormulaC17H26ClN3O4S
Molecular Weight403.93 g/mol
Exact Mass403.13
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NC2CCN(C)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C17H26ClN3O4S/c1-12(17(22)19-13-7-9-20(2)10-8-13)21(26(4,23)24)14-5-6-16(25-3)15(18)11-14/h5-6,11-13H,7-10H2,1-4H3,(H,19,22)/t12-/m0/s1
InChIKeyIXFXCHCGMRYINI-LBPRGKRZSA-N
XLogP1.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 99971461
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 95118430
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 95118431
(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 95118355
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 99132712
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
CID 132661488
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 41468656
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 6464021
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 99644479
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133160344
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide (CID 95119189) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide is COc1ccc(N([C@@H](C)C(=O)NC2CCN(C)CC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is IXFXCHCGMRYINI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26ClN3O4S/c1-12(17(22)19-13-7-9-20(2)10-8-13)21(26(4,23)24)14-5-6-16(25-3)15(18)11-14/h5-6,11-13H,7-10H2,1-4H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 403.93 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 95119189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).