(E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide

C15H23N3O3S — CID 146098051

IUPAC(E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C15H23N3O3S/c1-18(2)9-5-8-15(19)16-11-13-6-4-7-14(10-13)12-17-22(3,20)21/h4-8,10,17H,9,11-12H2,1-3H3,(H,16,19)/b8-5+
InChIKeyFTWXVQOQVOMRHA-VMPITWQZSA-N
MW325.43 g/mol
LogP0.47
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide

(E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide (PubChem CID 146098051) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide
PubChem CID146098051
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C15H23N3O3S/c1-18(2)9-5-8-15(19)16-11-13-6-4-7-14(10-13)12-17-22(3,20)21/h4-8,10,17H,9,11-12H2,1-3H3,(H,16,19)/b8-5+
InChIKeyFTWXVQOQVOMRHA-VMPITWQZSA-N
XLogP0.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.47
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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Related Compounds

1-[3-(methanesulfonamidomethyl)phenyl]-N-methylmethanesulfonamide
CID 49245759
(E)-4-(dimethylamino)-N-(imidazo[1,5-a]pyridin-6-ylmethyl)but-2-enamide
CID 146097994
N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
CID 76990334
N-[(3-nitrosophenyl)methyl]methanesulfonamide
CID 123247228
[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium
CID 123326478
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 146097947
CID 70601747
CID 70601747
4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid
CID 54370185
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
N-[[4-[2-[3-[3-(methanesulfonamidomethyl)phenyl]phenyl]phenyl]phenyl]methyl]acetamide
CID 173090608
N-[[3-(methanesulfonamidomethyl)phenyl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 167854783

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide (CID 146098051) is (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide is CN(C)C/C=C/C(=O)NCc1cccc(CNS(C)(=O)=O)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide?
The InChIKey is FTWXVQOQVOMRHA-VMPITWQZSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-18(2)9-5-8-15(19)16-11-13-6-4-7-14(10-13)12-17-22(3,20)21/h4-8,10,17H,9,11-12H2,1-3H3,(H,16,19)/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide has a molecular weight of 325.43 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide is sourced from PubChem (CID 146098051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).