(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine

C24H22N2O3S — CID 139095900

IUPAC(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine
SMILESCc1ccc(S(=O)(=O)N2CC/C(=N\O)C2=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c1-18-12-14-21(15-13-18)30(28,29)26-17-16-22(25-27)24(26)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,27H,16-17H2,1H3/b25-22+
InChIKeyATYBEJRLTXQSNM-YYDJUVGSSA-N
MW418.52 g/mol
LogP4.68
Rot. Bonds4

About (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine

(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine (PubChem CID 139095900) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine
PubChem CID139095900
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine
SMILESCc1ccc(S(=O)(=O)N2CC/C(=N\O)C2=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c1-18-12-14-21(15-13-18)30(28,29)26-17-16-22(25-27)24(26)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,27H,16-17H2,1H3/b25-22+
InChIKeyATYBEJRLTXQSNM-YYDJUVGSSA-N
XLogP4.68
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.68
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'}

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Related Compounds

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CID 25147239
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4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine
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4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
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benzene;4-methylbenzenesulfonic acid
CID 22637252
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
4-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydropyrrolo[2,3-b]indole
CID 134957407
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine (CID 139095900) is (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine is Cc1ccc(S(=O)(=O)N2CC/C(=N\O)C2=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine?
The InChIKey is ATYBEJRLTXQSNM-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-18-12-14-21(15-13-18)30(28,29)26-17-16-22(25-27)24(26)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,27H,16-17H2,1H3/b25-22+.
What are the key properties of (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine?
(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine has a molecular weight of 418.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine is sourced from PubChem (CID 139095900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).