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

C17H18N2O5S2 — CID 2765902

IUPAC[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate
SMILESO=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C17H18N2O5S2/c20-25(21,16-7-3-1-4-8-16)19-13-11-15(12-14-19)18-24-26(22,23)17-9-5-2-6-10-17/h1-10H,11-14H2
InChIKeyVYMLNUPKYRLAPT-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.23
Rot. Bonds5

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

[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate (PubChem CID 2765902) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate.

Molecular Properties

Compound Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate
PubChem CID2765902
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate
SMILESO=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C17H18N2O5S2/c20-25(21,16-7-3-1-4-8-16)19-13-11-15(12-14-19)18-24-26(22,23)17-9-5-2-6-10-17/h1-10H,11-14H2
InChIKeyVYMLNUPKYRLAPT-UHFFFAOYSA-N
XLogP2.23
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.23
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] 4-chlorobenzenesulfonate
CID 2765908
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate
CID 2765901
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzoate
CID 1479958
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
CID 1479961
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
N-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]methanimine
CID 147293271
nitroso benzenesulfonate
CID 88672539
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254

Frequently Asked Questions

What is the IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate?
The IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate (CID 2765902) is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate.
What is the SMILES notation for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate?
The canonical SMILES for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate is O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate?
The InChIKey is VYMLNUPKYRLAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c20-25(21,16-7-3-1-4-8-16)19-13-11-15(12-14-19)18-24-26(22,23)17-9-5-2-6-10-17/h1-10H,11-14H2.
What are the key properties of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate?
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate has a molecular weight of 394.47 g/mol, XLogP of 2.23, 5 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] benzenesulfonate is sourced from PubChem (CID 2765902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).