N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide

C18H16ClNO5S — CID 56528886

IUPACN-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C18H16ClNO5S/c1-2-26(22,23)20-14-6-4-13(5-7-14)16(21)8-3-12-9-15(19)18-17(10-12)24-11-25-18/h3-10,20H,2,11H2,1H3/b8-3+
InChIKeyPDXABTJCTQVIHT-FPYGCLRLSA-N
MW393.85 g/mol
LogP3.73
Rot. Bonds6

About N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide

N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide (PubChem CID 56528886) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide
PubChem CID56528886
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC NameN-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C18H16ClNO5S/c1-2-26(22,23)20-14-6-4-13(5-7-14)16(21)8-3-12-9-15(19)18-17(10-12)24-11-25-18/h3-10,20H,2,11H2,1H3/b8-3+
InChIKeyPDXABTJCTQVIHT-FPYGCLRLSA-N
XLogP3.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9211512
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
N-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528764
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568
methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
CID 55781466
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673910

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide (CID 56528886) is N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide?
The InChIKey is PDXABTJCTQVIHT-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-2-26(22,23)20-14-6-4-13(5-7-14)16(21)8-3-12-9-15(19)18-17(10-12)24-11-25-18/h3-10,20H,2,11H2,1H3/b8-3+.
What are the key properties of N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide?
N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide has a molecular weight of 393.85 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 56528886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).