CID 68510403

C20H16ClNNa2O5S — CID 68510403

IUPAC—
SMILESO=C(O)C(Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.[Na].[Na]
InChIInChI=1S/C20H16ClNO5S.2Na/c21-16-8-5-13(6-9-16)11-18(20(24)25)19(23)22-28(26,27)17-10-7-14-3-1-2-4-15(14)12-17;;/h1-10,12,18H,11H2,(H,22,23)(H,24,25);;
InChIKeyHWDODDZCOOXSKV-UHFFFAOYSA-N
MW463.85 g/mol
LogP2.48
Rot. Bonds6

About CID 68510403

CID 68510403 (PubChem CID 68510403) has the molecular formula C20H16ClNNa2O5S and a molecular weight of 463.85 g/mol.

Molecular Properties

Compound NameCID 68510403
PubChem CID68510403
Molecular FormulaC20H16ClNNa2O5S
Molecular Weight463.85 g/mol
Exact Mass463.02
IUPAC Name—
SMILESO=C(O)C(Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.[Na].[Na]
InChIInChI=1S/C20H16ClNO5S.2Na/c21-16-8-5-13(6-9-16)11-18(20(24)25)19(23)22-28(26,27)17-10-7-14-3-1-2-4-15(14)12-17;;/h1-10,12,18H,11H2,(H,22,23)(H,24,25);;
InChIKeyHWDODDZCOOXSKV-UHFFFAOYSA-N
XLogP2.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68553893
N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide
CID 68512012
2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68510706
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
CID 68510130
N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
CID 68507325
N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)-2-phenylpropanamide
CID 110165955
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68511558
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
2-[4-(naphthalen-2-ylsulfonylamino)phenyl]acetic acid
CID 2412067
N,N-diethyl-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507850

Frequently Asked Questions

What is the IUPAC name of CID 68510403?
The IUPAC name of CID 68510403 (CID 68510403) is not available.
What is the SMILES notation for CID 68510403?
The canonical SMILES for CID 68510403 is O=C(O)C(Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.[Na].[Na].
What is the InChIKey of CID 68510403?
The InChIKey is HWDODDZCOOXSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S.2Na/c21-16-8-5-13(6-9-16)11-18(20(24)25)19(23)22-28(26,27)17-10-7-14-3-1-2-4-15(14)12-17;;/h1-10,12,18H,11H2,(H,22,23)(H,24,25);;.
What are the key properties of CID 68510403?
CID 68510403 has a molecular weight of 463.85 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68510403 is sourced from PubChem (CID 68510403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).