(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide

C18H22N2O3S2 — CID 110616998

IUPAC(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCCCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C18H22N2O3S2/c1-14(13-17-6-4-12-24-17)18(21)19-11-3-5-15-7-9-16(10-8-15)20-25(2,22)23/h4,6-10,12-13,20H,3,5,11H2,1-2H3,(H,19,21)/b14-13+
InChIKeyVLSIIBYQAJSFMO-BUHFOSPRSA-N
MW378.52 g/mol
LogP3.27
Rot. Bonds8

About (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 110616998) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
PubChem CID110616998
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCCCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C18H22N2O3S2/c1-14(13-17-6-4-12-24-17)18(21)19-11-3-5-15-7-9-16(10-8-15)20-25(2,22)23/h4,6-10,12-13,20H,3,5,11H2,1-2H3,(H,19,21)/b14-13+
InChIKeyVLSIIBYQAJSFMO-BUHFOSPRSA-N
XLogP3.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea
CID 110664447
(E)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110298527
(E)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 110305236
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110617380
N-[4-(3-hydroxypropyl)phenyl]methanesulfonamide
CID 67712691
N-[3-[4-(methanesulfonamido)phenyl]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619652
N-[3-[4-(methanesulfonamido)phenyl]propyl]-3-methoxybenzamide
CID 110602661
N-[4-[4-(methanesulfonamido)phenyl]butyl]formamide
CID 174389661
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
N-[3-[4-(methanesulfonamido)phenyl]propyl]-5-oxopyrrolidine-2-carboxamide
CID 110664435
methyl 2-methyl-3-thiophen-2-ylprop-2-enoate
CID 57285992
(E)-2-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 110305491

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide (CID 110616998) is (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide is C/C(=C\c1cccs1)C(=O)NCCCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VLSIIBYQAJSFMO-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-14(13-17-6-4-12-24-17)18(21)19-11-3-5-15-7-9-16(10-8-15)20-25(2,22)23/h4,6-10,12-13,20H,3,5,11H2,1-2H3,(H,19,21)/b14-13+.
What are the key properties of (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 110616998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).