N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide

C21H28ClN3O3S — CID 10296855

IUPACN-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)N1CCCCC1
InChIInChI=1S/C21H28ClN3O3S/c22-19-6-4-5-18(15-19)21(26)16-23-12-11-17-7-9-20(10-8-17)24-29(27,28)25-13-2-1-3-14-25/h4-10,15,21,23-24,26H,1-3,11-14,16H2/t21-/m0/s1
InChIKeyHTPNCGQJAGDAHC-NRFANRHFSA-N
MW437.99 g/mol
LogP3.35
Rot. Bonds9

About N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide

N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide (PubChem CID 10296855) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide
PubChem CID10296855
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC NameN-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)N1CCCCC1
InChIInChI=1S/C21H28ClN3O3S/c22-19-6-4-5-18(15-19)21(26)16-23-12-11-17-7-9-20(10-8-17)24-29(27,28)25-13-2-1-3-14-25/h4-10,15,21,23-24,26H,1-3,11-14,16H2/t21-/m0/s1
InChIKeyHTPNCGQJAGDAHC-NRFANRHFSA-N
XLogP3.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide (CID 10296855) is N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)N1CCCCC1.
What is the InChIKey of N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide?
The InChIKey is HTPNCGQJAGDAHC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c22-19-6-4-5-18(15-19)21(26)16-23-12-11-17-7-9-20(10-8-17)24-29(27,28)25-13-2-1-3-14-25/h4-10,15,21,23-24,26H,1-3,11-14,16H2/t21-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide?
N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide has a molecular weight of 437.99 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 10296855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).