(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C22H23N3O5S — CID 30861674

IUPAC(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H23N3O5S/c26-22(10-7-17-3-1-6-20(15-17)25(27)28)23-11-13-24(14-12-23)31(29,30)21-9-8-18-4-2-5-19(18)16-21/h1,3,6-10,15-16H,2,4-5,11-14H2/b10-7+
InChIKeyKUEMLFRZMAMOFQ-JXMROGBWSA-N
MW441.51 g/mol
LogP2.63
Rot. Bonds5

About (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 30861674) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID30861674
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H23N3O5S/c26-22(10-7-17-3-1-6-20(15-17)25(27)28)23-11-13-24(14-12-23)31(29,30)21-9-8-18-4-2-5-19(18)16-21/h1,3,6-10,15-16H,2,4-5,11-14H2/b10-7+
InChIKeyKUEMLFRZMAMOFQ-JXMROGBWSA-N
XLogP2.63
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 78773157
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8641373
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 30861674) is (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is KUEMLFRZMAMOFQ-JXMROGBWSA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-22(10-7-17-3-1-6-20(15-17)25(27)28)23-11-13-24(14-12-23)31(29,30)21-9-8-18-4-2-5-19(18)16-21/h1,3,6-10,15-16H,2,4-5,11-14H2/b10-7+.
What are the key properties of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 441.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 30861674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).