4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide

C19H20ClN3O4S — CID 165361957

IUPAC4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide
SMILES[2H]c1c([2H])c(S(=O)(=O)N=C2CCCCN2CCc2ccc([N+](=O)[O-])cc2)c([2H])c([2H])c1Cl
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/i6D,7D,10D,11D
InChIKeyBKRSVROQVRTSND-NWUDIVGLSA-N
MW425.93 g/mol
LogP4.06
Rot. Bonds6

About 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide

4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide (PubChem CID 165361957) has the molecular formula C19H20ClN3O4S and a molecular weight of 425.93 g/mol. Its IUPAC name is 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide
PubChem CID165361957
Molecular FormulaC19H20ClN3O4S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide
SMILES[2H]c1c([2H])c(S(=O)(=O)N=C2CCCCN2CCc2ccc([N+](=O)[O-])cc2)c([2H])c([2H])c1Cl
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/i6D,7D,10D,11D
InChIKeyBKRSVROQVRTSND-NWUDIVGLSA-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 ≤ 500425.93
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 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide (CID 165361957) is 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide is [2H]c1c([2H])c(S(=O)(=O)N=C2CCCCN2CCc2ccc([N+](=O)[O-])cc2)c([2H])c([2H])c1Cl.
What is the InChIKey of 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
The InChIKey is BKRSVROQVRTSND-NWUDIVGLSA-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/i6D,7D,10D,11D.
What are the key properties of 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide?
4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide has a molecular weight of 425.93 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 4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 165361957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).