N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride

C28H37Cl2N3O3S — CID 10166689

IUPACN-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(Nc1cc(CN2CCCCC2)c(O)c(CN2CCCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C28H35N3O3S.2ClH/c32-28-23(20-30-14-5-1-6-15-30)18-25(19-24(28)21-31-16-7-2-8-17-31)29-35(33,34)27-13-9-11-22-10-3-4-12-26(22)27;;/h3-4,9-13,18-19,29,32H,1-2,5-8,14-17,20-21H2;2*1H
InChIKeyYJXLKPLLSXTRPT-UHFFFAOYSA-N
MW566.60 g/mol
LogP6.16
Rot. Bonds7

About N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride

N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride (PubChem CID 10166689) has the molecular formula C28H37Cl2N3O3S and a molecular weight of 566.60 g/mol. Its IUPAC name is N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride
PubChem CID10166689
Molecular FormulaC28H37Cl2N3O3S
Molecular Weight566.60 g/mol
Exact Mass565.19
IUPAC NameN-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(Nc1cc(CN2CCCCC2)c(O)c(CN2CCCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C28H35N3O3S.2ClH/c32-28-23(20-30-14-5-1-6-15-30)18-25(19-24(28)21-31-16-7-2-8-17-31)29-35(33,34)27-13-9-11-22-10-3-4-12-26(22)27;;/h3-4,9-13,18-19,29,32H,1-2,5-8,14-17,20-21H2;2*1H
InChIKeyYJXLKPLLSXTRPT-UHFFFAOYSA-N
XLogP6.16
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-pyrrolidin-1-ylethyl)indol-6-yl]naphthalene-1-sulfonamide
CID 11362134
N-phenylnaphthalene-1-sulfonamide
CID 3816137
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417336
N-[(2R)-2-hydroxy-4-pyrrolidin-1-ylbutyl]naphthalene-1-sulfonamide
CID 10286805
N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide
CID 44526730
dimethyl 5-(naphthalen-1-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 4685658
4-[(2-methylquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13362496
N-(4-anilinophenyl)naphthalene-1-sulfonamide
CID 86182181
N-pyrimidin-2-ylnaphthalene-1-sulfonamide
CID 75483860
2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride
CID 11570460
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158430386
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride?
The IUPAC name of N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride (CID 10166689) is N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride?
The canonical SMILES for N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(Nc1cc(CN2CCCCC2)c(O)c(CN2CCCCC2)c1)c1cccc2ccccc12.
What is the InChIKey of N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride?
The InChIKey is YJXLKPLLSXTRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S.2ClH/c32-28-23(20-30-14-5-1-6-15-30)18-25(19-24(28)21-31-16-7-2-8-17-31)29-35(33,34)27-13-9-11-22-10-3-4-12-26(22)27;;/h3-4,9-13,18-19,29,32H,1-2,5-8,14-17,20-21H2;2*1H.
What are the key properties of N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride?
N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride has a molecular weight of 566.60 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 10166689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).