[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate

C18H17ClN2O4S — CID 1479961

IUPAC[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
SMILESO=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4S/c19-15-6-4-5-14(13-15)18(22)25-20-16-9-11-21(12-10-16)26(23,24)17-7-2-1-3-8-17/h1-8,13H,9-12H2
InChIKeyAAWBXGNTXHZXDQ-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.34
Rot. Bonds4

About [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate

[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate (PubChem CID 1479961) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate.

Molecular Properties

Compound Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
PubChem CID1479961
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
SMILESO=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4S/c19-15-6-4-5-14(13-15)18(22)25-20-16-9-11-21(12-10-16)26(23,24)17-7-2-1-3-8-17/h1-8,13H,9-12H2
InChIKeyAAWBXGNTXHZXDQ-UHFFFAOYSA-N
XLogP3.34
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-chlorobenzoate
CID 1479958
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate
CID 2765908
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] benzenesulfonate
CID 2765902
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] methanesulfonate
CID 2765901
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
CID 5228997
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
3-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3384883
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504

Frequently Asked Questions

What is the IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate?
The IUPAC name of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate (CID 1479961) is [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate.
What is the SMILES notation for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate?
The canonical SMILES for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate is O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate?
The InChIKey is AAWBXGNTXHZXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c19-15-6-4-5-14(13-15)18(22)25-20-16-9-11-21(12-10-16)26(23,24)17-7-2-1-3-8-17/h1-8,13H,9-12H2.
What are the key properties of [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate?
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate has a molecular weight of 392.86 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate is sourced from PubChem (CID 1479961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).