(E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C19H21ClN4O6S — CID 55451723

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21ClN4O6S/c1-13-19(14(2)30-21-13)31(28,29)23-9-3-8-22(10-11-23)18(25)7-5-15-4-6-16(20)17(12-15)24(26)27/h4-7,12H,3,8-11H2,1-2H3/b7-5+
InChIKeyQVAYIKZHLIZOJW-FNORWQNLSA-N
MW468.92 g/mol
LogP2.79
Rot. Bonds5

About (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 55451723) has the molecular formula C19H21ClN4O6S and a molecular weight of 468.92 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID55451723
Molecular FormulaC19H21ClN4O6S
Molecular Weight468.92 g/mol
Exact Mass468.09
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21ClN4O6S/c1-13-19(14(2)30-21-13)31(28,29)23-9-3-8-22(10-11-23)18(25)7-5-15-4-6-16(20)17(12-15)24(26)27/h4-7,12H,3,8-11H2,1-2H3/b7-5+
InChIKeyQVAYIKZHLIZOJW-FNORWQNLSA-N
XLogP2.79
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
CID 41429999
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55451854
(E)-3-(3,4-dichlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868497
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27364436
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 9151401
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 10324240

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 55451723) is (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is QVAYIKZHLIZOJW-FNORWQNLSA-N. The full InChI is InChI=1S/C19H21ClN4O6S/c1-13-19(14(2)30-21-13)31(28,29)23-9-3-8-22(10-11-23)18(25)7-5-15-4-6-16(20)17(12-15)24(26)27/h4-7,12H,3,8-11H2,1-2H3/b7-5+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 468.92 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55451723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).