4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide

C16H18BrN5O5S — CID 71596429

IUPAC4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide
SMILESCOc1ccnc(NC(=O)NS(=O)(=O)c2cc(C(=O)NC(C)C)ccc2Br)n1
InChIInChI=1S/C16H18BrN5O5S/c1-9(2)19-14(23)10-4-5-11(17)12(8-10)28(25,26)22-16(24)21-15-18-7-6-13(20-15)27-3/h4-9H,1-3H3,(H,19,23)(H2,18,20,21,22,24)
InChIKeyWNUXCTICQZMZOT-UHFFFAOYSA-N
MW472.32 g/mol
LogP1.90
Rot. Bonds6

About 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide

4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide (PubChem CID 71596429) has the molecular formula C16H18BrN5O5S and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide
PubChem CID71596429
Molecular FormulaC16H18BrN5O5S
Molecular Weight472.32 g/mol
Exact Mass471.02
IUPAC Name4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide
SMILESCOc1ccnc(NC(=O)NS(=O)(=O)c2cc(C(=O)NC(C)C)ccc2Br)n1
InChIInChI=1S/C16H18BrN5O5S/c1-9(2)19-14(23)10-4-5-11(17)12(8-10)28(25,26)22-16(24)21-15-18-7-6-13(20-15)27-3/h4-9H,1-3H3,(H,19,23)(H2,18,20,21,22,24)
InChIKeyWNUXCTICQZMZOT-UHFFFAOYSA-N
XLogP1.90
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596056
4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 174450313
4-bromo-N-(4-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 65380192
N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 130219531
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 21466994
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377403
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide (CID 71596429) is 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide is COc1ccnc(NC(=O)NS(=O)(=O)c2cc(C(=O)NC(C)C)ccc2Br)n1.
What is the InChIKey of 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide?
The InChIKey is WNUXCTICQZMZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O5S/c1-9(2)19-14(23)10-4-5-11(17)12(8-10)28(25,26)22-16(24)21-15-18-7-6-13(20-15)27-3/h4-9H,1-3H3,(H,19,23)(H2,18,20,21,22,24).
What are the key properties of 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide?
4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide has a molecular weight of 472.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 71596429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).