(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide

C14H20N2O3S — CID 2217803

IUPAC(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C14H20N2O3S/c1-5-10-15-14(17)12(3)16(20(4,18)19)13-8-6-11(2)7-9-13/h5-9,12H,1,10H2,2-4H3,(H,15,17)/t12-/m0/s1
InChIKeyAYYYLNFRODXHFK-LBPRGKRZSA-N
MW296.39 g/mol
LogP1.45
Rot. Bonds6

About (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide

(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide (PubChem CID 2217803) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
PubChem CID2217803
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C14H20N2O3S/c1-5-10-15-14(17)12(3)16(20(4,18)19)13-8-6-11(2)7-9-13/h5-9,12H,1,10H2,2-4H3,(H,15,17)/t12-/m0/s1
InChIKeyAYYYLNFRODXHFK-LBPRGKRZSA-N
XLogP1.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 124561228
2-(4-ethoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 2914975
N-[2-(N-methylanilino)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132659087
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124550781
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 126416716
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 126416717
(2R)-N-(4-acetamidophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234672
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132661818
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 124561154
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2233240
(2R)-N-cyclopropyl-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2231178
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
CID 2193981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide (CID 2217803) is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide?
The InChIKey is AYYYLNFRODXHFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-10-15-14(17)12(3)16(20(4,18)19)13-8-6-11(2)7-9-13/h5-9,12H,1,10H2,2-4H3,(H,15,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide?
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide has a molecular weight of 296.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide is sourced from PubChem (CID 2217803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).