(E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one

C18H18N2O5S — CID 1476505

IUPAC(E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N2O5S/c1-19(2)11-10-18(21)14-8-9-17(20(22)23)15(12-14)13-26(24,25)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b11-10+
InChIKeyDIJPXGOFUIRCEZ-ZHACJKMWSA-N
MW374.42 g/mol
LogP2.83
Rot. Bonds7

About (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 1476505) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID1476505
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N2O5S/c1-19(2)11-10-18(21)14-8-9-17(20(22)23)15(12-14)13-26(24,25)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b11-10+
InChIKeyDIJPXGOFUIRCEZ-ZHACJKMWSA-N
XLogP2.83
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one (CID 1476505) is (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is DIJPXGOFUIRCEZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-19(2)11-10-18(21)14-8-9-17(20(22)23)15(12-14)13-26(24,25)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b11-10+.
What are the key properties of (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 374.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 1476505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).