(Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C17H20N2O3S2 — CID 94109760

IUPAC(Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C\C(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)s1
InChIInChI=1S/C17H20N2O3S2/c1-12-7-8-16(23-12)9-10-17(20)18-13(2)14-5-4-6-15(11-14)19-24(3,21)22/h4-11,13,19H,1-3H3,(H,18,20)/b10-9-/t13-/m1/s1
InChIKeyGVAHYYGILCLYQP-ASCRHOAZSA-N
MW364.49 g/mol
LogP3.32
Rot. Bonds6

About (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 94109760) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID94109760
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name(Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C\C(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)s1
InChIInChI=1S/C17H20N2O3S2/c1-12-7-8-16(23-12)9-10-17(20)18-13(2)14-5-4-6-15(11-14)19-24(3,21)22/h4-11,13,19H,1-3H3,(H,18,20)/b10-9-/t13-/m1/s1
InChIKeyGVAHYYGILCLYQP-ASCRHOAZSA-N
XLogP3.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 94109760) is (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C\C(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)s1.
What is the InChIKey of (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is GVAHYYGILCLYQP-ASCRHOAZSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-12-7-8-16(23-12)9-10-17(20)18-13(2)14-5-4-6-15(11-14)19-24(3,21)22/h4-11,13,19H,1-3H3,(H,18,20)/b10-9-/t13-/m1/s1.
What are the key properties of (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 364.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 94109760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).