(NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine

C19H19NO3S — CID 18969732

IUPAC(NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine
SMILESCC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)/C1=N/O
InChIInChI=1S/C19H19NO3S/c1-19(2)17(14-9-11-15(12-10-14)24(3,22)23)16(18(19)20-21)13-7-5-4-6-8-13/h4-12,21H,1-3H3/b20-18-
InChIKeyBWPQTVZCMXKOKH-ZZEZOPTASA-N
MW341.43 g/mol
LogP3.87
Rot. Bonds3

About (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine

(NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine (PubChem CID 18969732) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine
PubChem CID18969732
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine
SMILESCC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)/C1=N/O
InChIInChI=1S/C19H19NO3S/c1-19(2)17(14-9-11-15(12-10-14)24(3,22)23)16(18(19)20-21)13-7-5-4-6-8-13/h4-12,21H,1-3H3/b20-18-
InChIKeyBWPQTVZCMXKOKH-ZZEZOPTASA-N
XLogP3.87
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine (CID 18969732) is (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine is CC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)/C1=N/O.
What is the InChIKey of (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine?
The InChIKey is BWPQTVZCMXKOKH-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H19NO3S/c1-19(2)17(14-9-11-15(12-10-14)24(3,22)23)16(18(19)20-21)13-7-5-4-6-8-13/h4-12,21H,1-3H3/b20-18-.
What are the key properties of (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine?
(NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine has a molecular weight of 341.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]hydroxylamine is sourced from PubChem (CID 18969732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).