N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide

C13H17ClN2O3S — CID 68722858

IUPACN-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide
SMILESCC(=O)/C(=C/N(C)C)c1ccc(Cl)c(NS(C)(=O)=O)c1
InChIInChI=1S/C13H17ClN2O3S/c1-9(17)11(8-16(2)3)10-5-6-12(14)13(7-10)15-20(4,18)19/h5-8,15H,1-4H3/b11-8-
InChIKeyXDGMLFUFDUOTBB-FLIBITNWSA-N
MW316.81 g/mol
LogP2.20
Rot. Bonds5

About N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide

N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide (PubChem CID 68722858) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide
PubChem CID68722858
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide
SMILESCC(=O)/C(=C/N(C)C)c1ccc(Cl)c(NS(C)(=O)=O)c1
InChIInChI=1S/C13H17ClN2O3S/c1-9(17)11(8-16(2)3)10-5-6-12(14)13(7-10)15-20(4,18)19/h5-8,15H,1-4H3/b11-8-
InChIKeyXDGMLFUFDUOTBB-FLIBITNWSA-N
XLogP2.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.20
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

N-(4-acetamidophenyl)-4-chloro-3-(methanesulfonamido)benzamide
CID 49013931
4-acetyl-1-chloro-2-(dimethylsulfamoylamino)benzene
CID 18615256
N-[2-chloro-5-(2-cyanoacetyl)phenyl]methanesulfonamide
CID 23592519
4-chloro-3-(methanesulfonamido)-N-(2,2,2-trifluoroethyl)benzamide
CID 49019461
N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide
CID 49014753
4-chloro-N-(3,3-dimethylbutyl)-3-(methanesulfonamido)benzamide
CID 49021281
4-chloro-3-(methanesulfonamido)-N-(2,4,6-trimethylphenyl)benzamide
CID 100786334
4-chloro-3-(methanesulfonamido)-N-nonylbenzamide
CID 60604741
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
4-chloro-3-(methanesulfonamido)-N-[(3R)-2-methylpentan-3-yl]benzamide
CID 95592917
N-[2-chloro-5-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]acetamide
CID 23160556
4-chloro-3-(methanesulfonamido)-N-(3-propan-2-yloxypropyl)benzamide
CID 49014960

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide (CID 68722858) is N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide is CC(=O)/C(=C/N(C)C)c1ccc(Cl)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide?
The InChIKey is XDGMLFUFDUOTBB-FLIBITNWSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9(17)11(8-16(2)3)10-5-6-12(14)13(7-10)15-20(4,18)19/h5-8,15H,1-4H3/b11-8-.
What are the key properties of N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide?
N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 68722858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).