sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide

C15H16ClN4NaO5S — CID 155515520

IUPACsodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide
SMILESCc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+]
InChIInChI=1S/C15H17ClN4O5S.Na/c1-10-9-11(2)18-14(17-10)19-15(21)20-26(22,23)25-13-6-4-3-5-12(13)24-8-7-16;/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyORWLVYRCXLQMSD-UHFFFAOYSA-M
MW422.83 g/mol
LogP-0.06
Rot. Bonds7

About sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide

sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide (PubChem CID 155515520) has the molecular formula C15H16ClN4NaO5S and a molecular weight of 422.83 g/mol. Its IUPAC name is sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide.

Molecular Properties

Compound Namesodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide
PubChem CID155515520
Molecular FormulaC15H16ClN4NaO5S
Molecular Weight422.83 g/mol
Exact Mass422.04
IUPAC Namesodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide
SMILESCc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+]
InChIInChI=1S/C15H17ClN4O5S.Na/c1-10-9-11(2)18-14(17-10)19-15(21)20-26(22,23)25-13-6-4-3-5-12(13)24-8-7-16;/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyORWLVYRCXLQMSD-UHFFFAOYSA-M
XLogP-0.06
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide?
The IUPAC name of sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide (CID 155515520) is sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide.
What is the SMILES notation for sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide?
The canonical SMILES for sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide is Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+].
What is the InChIKey of sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide?
The InChIKey is ORWLVYRCXLQMSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17ClN4O5S.Na/c1-10-9-11(2)18-14(17-10)19-15(21)20-26(22,23)25-13-6-4-3-5-12(13)24-8-7-16;/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide?
sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide has a molecular weight of 422.83 g/mol, XLogP of -0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide is sourced from PubChem (CID 155515520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).