(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one

C23H27N3O5S — CID 6218913

IUPAC(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O5S/c1-24(2)21-13-7-18(17-22(21)26(28)29)8-14-23(27)19-9-11-20(12-10-19)32(30,31)25-15-5-3-4-6-16-25/h7-14,17H,3-6,15-16H2,1-2H3/b14-8+
InChIKeyMWOICTPRHOZTJU-RIYZIHGNSA-N
MW457.55 g/mol
LogP4.12
Rot. Bonds7

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

(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one (PubChem CID 6218913) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
PubChem CID6218913
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O5S/c1-24(2)21-13-7-18(17-22(21)26(28)29)8-14-23(27)19-9-11-20(12-10-19)32(30,31)25-15-5-3-4-6-16-25/h7-14,17H,3-6,15-16H2,1-2H3/b14-8+
InChIKeyMWOICTPRHOZTJU-RIYZIHGNSA-N
XLogP4.12
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3934228
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 8685327
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 2918068
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
CID 8684909
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one (CID 6218913) is (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is MWOICTPRHOZTJU-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-24(2)21-13-7-18(17-22(21)26(28)29)8-14-23(27)19-9-11-20(12-10-19)32(30,31)25-15-5-3-4-6-16-25/h7-14,17H,3-6,15-16H2,1-2H3/b14-8+.
What are the key properties of (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 457.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 6218913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).