1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine

C16H27NO4S — CID 172929077

IUPAC1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine
SMILESC.CC(C)/C=N/O.CC(C)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S.C4H9NO.CH4/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10;1-4(2)3-5-6;/h3-7,9H,8H2,1-2H3;3-4,6H,1-2H3;1H4/b;5-3+;
InChIKeySCBQZRKRUKYOOR-PTDWBMLLSA-N
MW329.46 g/mol
LogP3.42
Rot. Bonds5

About 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine

1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine (PubChem CID 172929077) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine
PubChem CID172929077
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine
SMILESC.CC(C)/C=N/O.CC(C)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S.C4H9NO.CH4/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10;1-4(2)3-5-6;/h3-7,9H,8H2,1-2H3;3-4,6H,1-2H3;1H4/b;5-3+;
InChIKeySCBQZRKRUKYOOR-PTDWBMLLSA-N
XLogP3.42
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine?
The IUPAC name of 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine (CID 172929077) is 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine?
The canonical SMILES for 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine is C.CC(C)/C=N/O.CC(C)C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine?
The InChIKey is SCBQZRKRUKYOOR-PTDWBMLLSA-N. The full InChI is InChI=1S/C11H14O3S.C4H9NO.CH4/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10;1-4(2)3-5-6;/h3-7,9H,8H2,1-2H3;3-4,6H,1-2H3;1H4/b;5-3+;.
What are the key properties of 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine?
1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine has a molecular weight of 329.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine is sourced from PubChem (CID 172929077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).