(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide

C19H20ClN3O4S — CID 13373555

IUPAC(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(CCN2CCCC/C2=N\S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2/b21-19+
InChIKeyBKRSVROQVRTSND-XUTLUUPISA-N
MW421.91 g/mol
LogP4.06
Rot. Bonds6

About (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide

(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide (PubChem CID 13373555) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide
PubChem CID13373555
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(CCN2CCCC/C2=N\S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2/b21-19+
InChIKeyBKRSVROQVRTSND-XUTLUUPISA-N
XLogP4.06
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide (CID 13373555) is (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide is O=[N+]([O-])c1ccc(CCN2CCCC/C2=N\S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
The InChIKey is BKRSVROQVRTSND-XUTLUUPISA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2/b21-19+.
What are the key properties of (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide has a molecular weight of 421.91 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 13373555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).