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

C17H17ClN2O5S2 — CID 2765908

IUPAC[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate
SMILESO=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O5S2/c18-14-6-8-17(9-7-14)27(23,24)25-19-15-10-12-20(13-11-15)26(21,22)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyGRCRANCOSJRHGH-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.89
Rot. Bonds5

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

[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate (PubChem CID 2765908) has the molecular formula C17H17ClN2O5S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate
PubChem CID2765908
Molecular FormulaC17H17ClN2O5S2
Molecular Weight428.92 g/mol
Exact Mass428.03
IUPAC Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate
SMILESO=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O5S2/c18-14-6-8-17(9-7-14)27(23,24)25-19-15-10-12-20(13-11-15)26(21,22)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyGRCRANCOSJRHGH-UHFFFAOYSA-N
XLogP2.89
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.89
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] methanesulfonate
CID 2765901
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzoate
CID 1479958
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
CID 1479961
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098
1-(benzenesulfonyl)-3-(4-chlorophenyl)sulfonylazetidine
CID 90595145
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate
CID 2799478
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
4-(4-chlorophenyl)sulfonyl-N,N-diphenylpiperazine-1-carboxamide
CID 991664

Frequently Asked Questions

What is the IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate?
The IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate (CID 2765908) is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate.
What is the SMILES notation for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate?
The canonical SMILES for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate is O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate?
The InChIKey is GRCRANCOSJRHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S2/c18-14-6-8-17(9-7-14)27(23,24)25-19-15-10-12-20(13-11-15)26(21,22)16-4-2-1-3-5-16/h1-9H,10-13H2.
What are the key properties of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate?
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate has a molecular weight of 428.92 g/mol, XLogP of 2.89, 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] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2765908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).