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

C22H35Cl2N5O3S — CID 45261471

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H33N5O3S.2ClH/c1-22(2,24-17-21(28)19-5-4-10-23-16-19)15-18-6-8-20(9-7-18)25-31(29,30)27-13-11-26(3)12-14-27;;/h4-10,16,21,24-25,28H,11-15,17H2,1-3H3;2*1H/t21-;;/m0../s1
InChIKeyCTJRZGFOHFGLKN-FGJQBABTSA-N
MW520.53 g/mol
LogP2.47
Rot. Bonds9

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride (PubChem CID 45261471) has the molecular formula C22H35Cl2N5O3S and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride
PubChem CID45261471
Molecular FormulaC22H35Cl2N5O3S
Molecular Weight520.53 g/mol
Exact Mass519.18
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H33N5O3S.2ClH/c1-22(2,24-17-21(28)19-5-4-10-23-16-19)15-18-6-8-20(9-7-18)25-31(29,30)27-13-11-26(3)12-14-27;;/h4-10,16,21,24-25,28H,11-15,17H2,1-3H3;2*1H/t21-;;/m0../s1
InChIKeyCTJRZGFOHFGLKN-FGJQBABTSA-N
XLogP2.47
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride (CID 45261471) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride is CN1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride?
The InChIKey is CTJRZGFOHFGLKN-FGJQBABTSA-N. The full InChI is InChI=1S/C22H33N5O3S.2ClH/c1-22(2,24-17-21(28)19-5-4-10-23-16-19)15-18-6-8-20(9-7-18)25-31(29,30)27-13-11-26(3)12-14-27;;/h4-10,16,21,24-25,28H,11-15,17H2,1-3H3;2*1H/t21-;;/m0../s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride has a molecular weight of 520.53 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-methylpiperazine-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 45261471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).