CID 70172870

C14H16N4NaO7S — CID 70172870

IUPAC—
SMILESCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[Na]
InChIInChI=1S/C14H16N4O7S.Na/c1-4-25-13-15-18(14(21)17(13)2)12(20)16-26(22,23)10-8-6-5-7-9(10)11(19)24-3;/h5-8H,4H2,1-3H3,(H,16,20);
InChIKeyKQHRMULDHGLUKN-UHFFFAOYSA-N
MW407.36 g/mol
LogP-0.67
Rot. Bonds5

About CID 70172870

CID 70172870 (PubChem CID 70172870) has the molecular formula C14H16N4NaO7S and a molecular weight of 407.36 g/mol.

Molecular Properties

Compound NameCID 70172870
PubChem CID70172870
Molecular FormulaC14H16N4NaO7S
Molecular Weight407.36 g/mol
Exact Mass407.06
IUPAC Name—
SMILESCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[Na]
InChIInChI=1S/C14H16N4O7S.Na/c1-4-25-13-15-18(14(21)17(13)2)12(20)16-26(22,23)10-8-6-5-7-9(10)11(19)24-3;/h5-8H,4H2,1-3H3,(H,16,20);
InChIKeyKQHRMULDHGLUKN-UHFFFAOYSA-N
XLogP-0.67
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 173004237
ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
CID 23295713
methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 19739623
sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
CID 158308999
methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 141457472
methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate
CID 18991253
methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate
CID 146572215
methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate
CID 18772484
3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 19739624
methyl 4-[(4-cyclopropyl-3-ethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylate
CID 15484221
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
methyl 2-[(5-ethyl-3,4-dihydropyrazole-2-carbonyl)sulfamoyl]benzoate
CID 23050801

Frequently Asked Questions

What is the IUPAC name of CID 70172870?
The IUPAC name of CID 70172870 (CID 70172870) is not available.
What is the SMILES notation for CID 70172870?
The canonical SMILES for CID 70172870 is CCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[Na].
What is the InChIKey of CID 70172870?
The InChIKey is KQHRMULDHGLUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O7S.Na/c1-4-25-13-15-18(14(21)17(13)2)12(20)16-26(22,23)10-8-6-5-7-9(10)11(19)24-3;/h5-8H,4H2,1-3H3,(H,16,20);.
What are the key properties of CID 70172870?
CID 70172870 has a molecular weight of 407.36 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70172870 is sourced from PubChem (CID 70172870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).