2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide

C22H27N3O4S — CID 2243067

IUPAC2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S/c1-6-13-23-22(27)19-9-7-8-10-20(19)24-21(26)17(4)25(30(5,28)29)18-12-11-15(2)16(3)14-18/h6-12,14,17H,1,13H2,2-5H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyQSFVAVFFYAQEDZ-KRWDZBQOSA-N
MW429.54 g/mol
LogP3.01
Rot. Bonds8

About 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide

2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide (PubChem CID 2243067) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
PubChem CID2243067
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S/c1-6-13-23-22(27)19-9-7-8-10-20(19)24-21(26)17(4)25(30(5,28)29)18-12-11-15(2)16(3)14-18/h6-12,14,17H,1,13H2,2-5H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyQSFVAVFFYAQEDZ-KRWDZBQOSA-N
XLogP3.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
CID 2193981
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 2231853
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126413955
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 2973501
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 2217803
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126387463
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide
CID 2227673
N-(furan-2-ylmethyl)-2-[[(2S)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 2234210
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 124581512

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide (CID 2243067) is 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is QSFVAVFFYAQEDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-6-13-23-22(27)19-9-7-8-10-20(19)24-21(26)17(4)25(30(5,28)29)18-12-11-15(2)16(3)14-18/h6-12,14,17H,1,13H2,2-5H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide?
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 429.54 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 2243067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).