4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride

C28H39Cl2N5O3S — CID 45261478

IUPAC4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C28H37N5O3S.2ClH/c1-28(2,30-21-27(34)25-9-6-14-29-20-25)19-23-10-12-26(13-11-23)31-37(35,36)33-17-15-32(16-18-33)22-24-7-4-3-5-8-24;;/h3-14,20,27,30-31,34H,15-19,21-22H2,1-2H3;2*1H/t27-;;/m0../s1
InChIKeyDUTQQAWEPCLMRN-LPCSYZHESA-N
MW596.63 g/mol
LogP4.04
Rot. Bonds11

About 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride

4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride (PubChem CID 45261478) has the molecular formula C28H39Cl2N5O3S and a molecular weight of 596.63 g/mol. Its IUPAC name is 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride
PubChem CID45261478
Molecular FormulaC28H39Cl2N5O3S
Molecular Weight596.63 g/mol
Exact Mass595.22
IUPAC Name4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C28H37N5O3S.2ClH/c1-28(2,30-21-27(34)25-9-6-14-29-20-25)19-23-10-12-26(13-11-23)31-37(35,36)33-17-15-32(16-18-33)22-24-7-4-3-5-8-24;;/h3-14,20,27,30-31,34H,15-19,21-22H2,1-2H3;2*1H/t27-;;/m0../s1
InChIKeyDUTQQAWEPCLMRN-LPCSYZHESA-N
XLogP4.04
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride?
The IUPAC name of 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride (CID 45261478) is 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride.
What is the SMILES notation for 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride?
The canonical SMILES for 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride is CC(C)(Cc1ccc(NS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl.
What is the InChIKey of 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride?
The InChIKey is DUTQQAWEPCLMRN-LPCSYZHESA-N. The full InChI is InChI=1S/C28H37N5O3S.2ClH/c1-28(2,30-21-27(34)25-9-6-14-29-20-25)19-23-10-12-26(13-11-23)31-37(35,36)33-17-15-32(16-18-33)22-24-7-4-3-5-8-24;;/h3-14,20,27,30-31,34H,15-19,21-22H2,1-2H3;2*1H/t27-;;/m0../s1.
What are the key properties of 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride?
4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride has a molecular weight of 596.63 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 45261478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).