4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

C15H17N5O8S2 — CID 174450313

IUPAC4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1ccnc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1
InChIInChI=1S/C15H17N5O8S2/c1-28-12-5-6-16-14(18-12)19-15(23)20-30(26,27)11-7-9(8-17-29(2,24)25)3-4-10(11)13(21)22/h3-7,17H,8H2,1-2H3,(H,21,22)(H2,16,18,19,20,23)
InChIKeyYACLJKSOJSHKCR-UHFFFAOYSA-N
MW459.46 g/mol
LogP-0.26
Rot. Bonds8

About 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 174450313) has the molecular formula C15H17N5O8S2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
PubChem CID174450313
Molecular FormulaC15H17N5O8S2
Molecular Weight459.46 g/mol
Exact Mass459.05
IUPAC Name4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1ccnc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1
InChIInChI=1S/C15H17N5O8S2/c1-28-12-5-6-16-14(18-12)19-15(23)20-30(26,27)11-7-9(8-17-29(2,24)25)3-4-10(11)13(21)22/h3-7,17H,8H2,1-2H3,(H,21,22)(H2,16,18,19,20,23)
InChIKeyYACLJKSOJSHKCR-UHFFFAOYSA-N
XLogP-0.26
TPSA193.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid with MolForge

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Related Compounds

2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
CID 67383891
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596056
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide
CID 139776246
4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide
CID 71596429
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
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-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid
CID 139922578
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 21466994

Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 174450313) is 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is COc1ccnc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1.
What is the InChIKey of 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The InChIKey is YACLJKSOJSHKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O8S2/c1-28-12-5-6-16-14(18-12)19-15(23)20-30(26,27)11-7-9(8-17-29(2,24)25)3-4-10(11)13(21)22/h3-7,17H,8H2,1-2H3,(H,21,22)(H2,16,18,19,20,23).
What are the key properties of 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 459.46 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 174450313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).