(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one

C17H16ClNO3S — CID 1483456

IUPAC(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-19(2)12-16(17(20)14-10-6-7-11-15(14)18)23(21,22)13-8-4-3-5-9-13/h3-12H,1-2H3/b16-12-
InChIKeyNNBVSADCLGJVRD-VBKFSLOCSA-N
MW349.84 g/mol
LogP3.40
Rot. Bonds5

About (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one

(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 1483456) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID1483456
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-19(2)12-16(17(20)14-10-6-7-11-15(14)18)23(21,22)13-8-4-3-5-9-13/h3-12H,1-2H3/b16-12-
InChIKeyNNBVSADCLGJVRD-VBKFSLOCSA-N
XLogP3.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
CID 67435184
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392
(E)-2-(benzenesulfonyl)-N,N-dimethyl-2-nitroethenamine
CID 6393769
(1E,3E)-2-(benzenesulfonyl)-N,N-dimethyl-4-phenylbuta-1,3-dien-1-amine
CID 6367762
(E)-1-(2-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
1-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethane-1,2-dione
CID 12619979
methyl (Z)-2-[(2-chlorobenzoyl)amino]-3-(dimethylamino)prop-2-enoate
CID 10540901
(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
1-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-2-chlorobenzene
CID 42604498
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
2-(2-chlorophenyl)-N-methyl-2-oxoacetamide
CID 140990273

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 1483456) is (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is NNBVSADCLGJVRD-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-19(2)12-16(17(20)14-10-6-7-11-15(14)18)23(21,22)13-8-4-3-5-9-13/h3-12H,1-2H3/b16-12-.
What are the key properties of (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 349.84 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 1483456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).