disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate

C16H22N2Na2O7S2 — CID 59771634

IUPACdisodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H24N2O7S2.2Na/c19-16(14(11-26(20,21)22)12-27(23,24)25)17-15-6-8-18(9-7-15)10-13-4-2-1-3-5-13;;/h1-5,14-15H,6-12H2,(H,17,19)(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKeyRQICGMWNLDFIFS-UHFFFAOYSA-L
MW464.47 g/mol
LogP-6.52
Rot. Bonds8

About disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate

disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate (PubChem CID 59771634) has the molecular formula C16H22N2Na2O7S2 and a molecular weight of 464.47 g/mol. Its IUPAC name is disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate
PubChem CID59771634
Molecular FormulaC16H22N2Na2O7S2
Molecular Weight464.47 g/mol
Exact Mass464.07
IUPAC Namedisodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H24N2O7S2.2Na/c19-16(14(11-26(20,21)22)12-27(23,24)25)17-15-6-8-18(9-7-15)10-13-4-2-1-3-5-13;;/h1-5,14-15H,6-12H2,(H,17,19)(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKeyRQICGMWNLDFIFS-UHFFFAOYSA-L
XLogP-6.52
TPSA146.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 5-6.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642
N-(1-benzylpiperidin-4-yl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 42696611
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759
N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 123647467
4-amino-N-(1-benzylpiperidin-4-yl)-2-methylbutanamide
CID 80541388
(2S)-N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 118547816
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-(1-benzylpiperidin-4-yl)-2-[ethyl(2-hydroxyethyl)amino]propanamide
CID 111431834
N-(1-benzylpiperidin-4-yl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 47020366
[(1-benzylpiperidin-4-yl)amino]carbamic acid
CID 68925695
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate?
The IUPAC name of disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate (CID 59771634) is disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate.
What is the SMILES notation for disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate?
The canonical SMILES for disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate is O=C(NC1CCN(Cc2ccccc2)CC1)C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate?
The InChIKey is RQICGMWNLDFIFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H24N2O7S2.2Na/c19-16(14(11-26(20,21)22)12-27(23,24)25)17-15-6-8-18(9-7-15)10-13-4-2-1-3-5-13;;/h1-5,14-15H,6-12H2,(H,17,19)(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate?
disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate has a molecular weight of 464.47 g/mol, XLogP of -6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(1-benzylpiperidin-4-yl)carbamoyl]propane-1,3-disulfonate is sourced from PubChem (CID 59771634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).