(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide

C19H28N2O3S — CID 46704001

IUPAC(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide
SMILESC=CCCC[C@@H](C(=O)N(C)OC)[C@H](C=C)N[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O3S/c1-6-8-9-10-17(19(22)21(4)24-5)18(7-2)20-25(23)16-13-11-15(3)12-14-16/h6-7,11-14,17-18,20H,1-2,8-10H2,3-5H3/t17-,18+,25+/m1/s1
InChIKeyXUODBHUGJQUQHC-UZEJHQAJSA-N
MW364.51 g/mol
LogP3.15
Rot. Bonds11

About (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide

(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide (PubChem CID 46704001) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide.

Molecular Properties

Compound Name(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide
PubChem CID46704001
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide
SMILESC=CCCC[C@@H](C(=O)N(C)OC)[C@H](C=C)N[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O3S/c1-6-8-9-10-17(19(22)21(4)24-5)18(7-2)20-25(23)16-13-11-15(3)12-14-16/h6-7,11-14,17-18,20H,1-2,8-10H2,3-5H3/t17-,18+,25+/m1/s1
InChIKeyXUODBHUGJQUQHC-UZEJHQAJSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
N-cyclopentyl-3-{4-[(ethylamino)sulfonyl]phenyl}propanamide
CID 2222560
N,N-dimethyl-6-{[(4-methylphenyl)sulfonyl]amino}hexanamide
CID 3244659
1-(Toluene-4-sulfonyl)-piperidine-3-carboxylic acid cyclopentylamide
CID 3150975
N-cyclohexyl-3-{[(4-methylphenyl)sulfonyl]amino}propanamide
CID 678834
N-cyclopropyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3150978
1-[(4-Methylphenyl)sulfonyl]-N-(2-methylpropyl)-3-piperidinecarboxamide
CID 3153021
Cyclohexanecarboxylic acid [1-(toluene-4-sulfonyl)-piperidin-4-yl]-amide
CID 3218785
N-Hexyl-3-(4-methylbenzenesulfonamido)propanamide
CID 4138535
N-(2-methylcyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4526000
N-(4-methylcyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4781538
N-cyclopentyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1006898

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide?
The IUPAC name of (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide (CID 46704001) is (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide.
What is the SMILES notation for (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide?
The canonical SMILES for (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide is C=CCCC[C@@H](C(=O)N(C)OC)[C@H](C=C)N[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide?
The InChIKey is XUODBHUGJQUQHC-UZEJHQAJSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-6-8-9-10-17(19(22)21(4)24-5)18(7-2)20-25(23)16-13-11-15(3)12-14-16/h6-7,11-14,17-18,20H,1-2,8-10H2,3-5H3/t17-,18+,25+/m1/s1.
What are the key properties of (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide?
(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide has a molecular weight of 364.51 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide is sourced from PubChem (CID 46704001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).