2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid

C22H26N4O7S2 — CID 175103449

IUPAC2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(C#N)cc2C(C)C)c(C(=O)O)c1
InChIInChI=1S/C22H26N4O7S2/c1-12(2)16-8-14(11-23)9-17(13(3)4)20(16)25-22(29)26-35(32,33)19-7-6-15(34(30,31)24-5)10-18(19)21(27)28/h6-10,12-13,24H,1-5H3,(H,27,28)(H2,25,26,29)
InChIKeySRJVLAUUDHDFPW-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.92
Rot. Bonds8

About 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid

2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid (PubChem CID 175103449) has the molecular formula C22H26N4O7S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid
PubChem CID175103449
Molecular FormulaC22H26N4O7S2
Molecular Weight522.61 g/mol
Exact Mass522.12
IUPAC Name2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(C#N)cc2C(C)C)c(C(=O)O)c1
InChIInChI=1S/C22H26N4O7S2/c1-12(2)16-8-14(11-23)9-17(13(3)4)20(16)25-22(29)26-35(32,33)19-7-6-15(34(30,31)24-5)10-18(19)21(27)28/h6-10,12-13,24H,1-5H3,(H,27,28)(H2,25,26,29)
InChIKeySRJVLAUUDHDFPW-UHFFFAOYSA-N
XLogP2.92
TPSA182.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461748
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide
CID 70146712
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 18461600
1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 134258206
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea
CID 142588101
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 70146831
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea
CID 146603384
N,3-dimethyl-4-propan-2-ylbenzenesulfonamide
CID 70996925
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
CID 45319790
1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 137453039
1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
CID 18461667

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid (CID 175103449) is 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(C#N)cc2C(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid?
The InChIKey is SRJVLAUUDHDFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7S2/c1-12(2)16-8-14(11-23)9-17(13(3)4)20(16)25-22(29)26-35(32,33)19-7-6-15(34(30,31)24-5)10-18(19)21(27)28/h6-10,12-13,24H,1-5H3,(H,27,28)(H2,25,26,29).
What are the key properties of 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid?
2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid has a molecular weight of 522.61 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 175103449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).