N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride

C20H24ClN2O6S- — CID 23161186

IUPACN-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)[O-])CCN(c3ccccc3OC)CC2)c1.Cl
InChIInChI=1S/C20H24N2O6S.ClH/c1-27-16-7-5-6-15(14-16)20(19(23)21-29(24,25)26)10-12-22(13-11-20)17-8-3-4-9-18(17)28-2;/h3-9,14H,10-13H2,1-2H3,(H,21,23)(H,24,25,26);1H/p-1
InChIKeyBXMTUEQRQYKHHI-UHFFFAOYSA-M
MW455.94 g/mol
LogP2.24
Rot. Bonds6

About N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride

N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride (PubChem CID 23161186) has the molecular formula C20H24ClN2O6S- and a molecular weight of 455.94 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
PubChem CID23161186
Molecular FormulaC20H24ClN2O6S-
Molecular Weight455.94 g/mol
Exact Mass455.10
IUPAC NameN-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)[O-])CCN(c3ccccc3OC)CC2)c1.Cl
InChIInChI=1S/C20H24N2O6S.ClH/c1-27-16-7-5-6-15(14-16)20(19(23)21-29(24,25)26)10-12-22(13-11-20)17-8-3-4-9-18(17)28-2;/h3-9,14H,10-13H2,1-2H3,(H,21,23)(H,24,25,26);1H/p-1
InChIKeyBXMTUEQRQYKHHI-UHFFFAOYSA-M
XLogP2.24
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride?
The IUPAC name of N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride (CID 23161186) is N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride.
What is the SMILES notation for N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride?
The canonical SMILES for N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride is COc1cccc(C2(C(=O)NS(=O)(=O)[O-])CCN(c3ccccc3OC)CC2)c1.Cl.
What is the InChIKey of N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride?
The InChIKey is BXMTUEQRQYKHHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N2O6S.ClH/c1-27-16-7-5-6-15(14-16)20(19(23)21-29(24,25)26)10-12-22(13-11-20)17-8-3-4-9-18(17)28-2;/h3-9,14H,10-13H2,1-2H3,(H,21,23)(H,24,25,26);1H/p-1.
What are the key properties of N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride?
N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride has a molecular weight of 455.94 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride is sourced from PubChem (CID 23161186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).