(1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride

C23H30Cl2N4O3S — CID 45261519

IUPAC(1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride
SMILESCC(C)(Cc1ccc(NS(=O)(=O)Nc2ccccc2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C23H28N4O3S.2ClH/c1-23(2,25-17-22(28)19-7-6-14-24-16-19)15-18-10-12-21(13-11-18)27-31(29,30)26-20-8-4-3-5-9-20;;/h3-14,16,22,25-28H,15,17H2,1-2H3;2*1H/t22-;;/m0../s1
InChIKeyUXZALGXJJDNOIF-IKXQUJFKSA-N
MW513.49 g/mol
LogP4.34
Rot. Bonds10

About (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride

(1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride (PubChem CID 45261519) has the molecular formula C23H30Cl2N4O3S and a molecular weight of 513.49 g/mol. Its IUPAC name is (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride.

Molecular Properties

Compound Name(1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride
PubChem CID45261519
Molecular FormulaC23H30Cl2N4O3S
Molecular Weight513.49 g/mol
Exact Mass512.14
IUPAC Name(1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride
SMILESCC(C)(Cc1ccc(NS(=O)(=O)Nc2ccccc2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C23H28N4O3S.2ClH/c1-23(2,25-17-22(28)19-7-6-14-24-16-19)15-18-10-12-21(13-11-18)27-31(29,30)26-20-8-4-3-5-9-20;;/h3-14,16,22,25-28H,15,17H2,1-2H3;2*1H/t22-;;/m0../s1
InChIKeyUXZALGXJJDNOIF-IKXQUJFKSA-N
XLogP4.34
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
The IUPAC name of (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride (CID 45261519) is (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride.
What is the SMILES notation for (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
The canonical SMILES for (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride is CC(C)(Cc1ccc(NS(=O)(=O)Nc2ccccc2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl.
What is the InChIKey of (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
The InChIKey is UXZALGXJJDNOIF-IKXQUJFKSA-N. The full InChI is InChI=1S/C23H28N4O3S.2ClH/c1-23(2,25-17-22(28)19-7-6-14-24-16-19)15-18-10-12-21(13-11-18)27-31(29,30)26-20-8-4-3-5-9-20;;/h3-14,16,22,25-28H,15,17H2,1-2H3;2*1H/t22-;;/m0../s1.
What are the key properties of (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride?
(1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride has a molecular weight of 513.49 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[2-methyl-1-[4-(phenylsulfamoylamino)phenyl]propan-2-yl]amino]-1-pyridin-3-ylethanol;dihydrochloride is sourced from PubChem (CID 45261519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).