sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide

C17H20N5NaO9S2 — CID 139776246

IUPACsodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide
SMILESCOC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+]
InChIInChI=1S/C17H21N5O9S2.Na/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3;/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);/q;+1/p-1
InChIKeyZNURXLAKKCBXRW-UHFFFAOYSA-M
MW525.50 g/mol
LogP-2.37
Rot. Bonds9

About sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide

sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide (PubChem CID 139776246) has the molecular formula C17H20N5NaO9S2 and a molecular weight of 525.50 g/mol. Its IUPAC name is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide
PubChem CID139776246
Molecular FormulaC17H20N5NaO9S2
Molecular Weight525.50 g/mol
Exact Mass525.06
IUPAC Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide
SMILESCOC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+]
InChIInChI=1S/C17H21N5O9S2.Na/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3;/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);/q;+1/p-1
InChIKeyZNURXLAKKCBXRW-UHFFFAOYSA-M
XLogP-2.37
TPSA194.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 5-2.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate
CID 158303852
4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 174450313
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
CID 67383891
methyl 5-(methanesulfonamidomethyl)-2-methoxybenzoate
CID 51179291
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155567264
sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
CID 173094375
sodium;hydride;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;N-methylformamide
CID 173187465
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155526522
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide
CID 155562535
lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide
CID 86649663

Frequently Asked Questions

What is the IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide?
The IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide (CID 139776246) is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide.
What is the SMILES notation for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide?
The canonical SMILES for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide is COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+].
What is the InChIKey of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide?
The InChIKey is ZNURXLAKKCBXRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N5O9S2.Na/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3;/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);/q;+1/p-1.
What are the key properties of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide?
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide has a molecular weight of 525.50 g/mol, XLogP of -2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide is sourced from PubChem (CID 139776246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).