(E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide

C18H23NO3S2 — CID 142069269

IUPAC(E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide
SMILESC=C(NC(=O)/C(=C/C(C)C)c1ccc(S(C)(=O)=O)cc1)S/C=C\C
InChIInChI=1S/C18H23NO3S2/c1-6-11-23-14(4)19-18(20)17(12-13(2)3)15-7-9-16(10-8-15)24(5,21)22/h6-13H,4H2,1-3,5H3,(H,19,20)/b11-6-,17-12+
InChIKeyVTCSXTATNCTRSA-AVPCUTKJSA-N
MW365.52 g/mol
LogP3.98
Rot. Bonds7

About (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide

(E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide (PubChem CID 142069269) has the molecular formula C18H23NO3S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide
PubChem CID142069269
Molecular FormulaC18H23NO3S2
Molecular Weight365.52 g/mol
Exact Mass365.11
IUPAC Name(E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide
SMILESC=C(NC(=O)/C(=C/C(C)C)c1ccc(S(C)(=O)=O)cc1)S/C=C\C
InChIInChI=1S/C18H23NO3S2/c1-6-11-23-14(4)19-18(20)17(12-13(2)3)15-7-9-16(10-8-15)24(5,21)22/h6-13H,4H2,1-3,5H3,(H,19,20)/b11-6-,17-12+
InChIKeyVTCSXTATNCTRSA-AVPCUTKJSA-N
XLogP3.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
CID 67483051
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
CID 41387558
4-methylsulfonylbenzohydrazide
CID 11042107
1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea
CID 66612911
N-methyl-N-(2-methylpropyl)-4-methylsulfonylbenzamide
CID 134058555
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
N-(3,3-dimethylbutan-2-yl)-N-methyl-4-methylsulfonylbenzamide
CID 42951899

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide?
The IUPAC name of (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide (CID 142069269) is (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide.
What is the SMILES notation for (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide?
The canonical SMILES for (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide is C=C(NC(=O)/C(=C/C(C)C)c1ccc(S(C)(=O)=O)cc1)S/C=C\C.
What is the InChIKey of (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide?
The InChIKey is VTCSXTATNCTRSA-AVPCUTKJSA-N. The full InChI is InChI=1S/C18H23NO3S2/c1-6-11-23-14(4)19-18(20)17(12-13(2)3)15-7-9-16(10-8-15)24(5,21)22/h6-13H,4H2,1-3,5H3,(H,19,20)/b11-6-,17-12+.
What are the key properties of (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide?
(E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide has a molecular weight of 365.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide is sourced from PubChem (CID 142069269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).