[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate

C12H16N2O5S2 — CID 2765901

IUPAC[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H16N2O5S2/c1-20(15,16)19-13-11-7-9-14(10-8-11)21(17,18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyGTWPOEDYEOEYLG-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.80
Rot. Bonds4

About [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate

[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate (PubChem CID 2765901) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate
PubChem CID2765901
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H16N2O5S2/c1-20(15,16)19-13-11-7-9-14(10-8-11)21(17,18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyGTWPOEDYEOEYLG-UHFFFAOYSA-N
XLogP0.80
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate
CID 2765902
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate
CID 2765908
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzoate
CID 1479958
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
CID 1479961
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
N-[1-(3-methylphenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 24702246
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
N-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]methanimine
CID 147293271
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066

Frequently Asked Questions

What is the IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate?
The IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate (CID 2765901) is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate?
The canonical SMILES for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate is CS(=O)(=O)ON=C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate?
The InChIKey is GTWPOEDYEOEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-20(15,16)19-13-11-7-9-14(10-8-11)21(17,18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate?
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate has a molecular weight of 332.40 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate is sourced from PubChem (CID 2765901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).