4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide

C18H25BrN4O3S — CID 55783644

IUPAC4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide
SMILESCc1cc(C)n(CC(C)CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C18H25BrN4O3S/c1-12(11-23-14(3)8-13(2)21-23)10-20-18(24)15-6-7-16(19)17(9-15)27(25,26)22(4)5/h6-9,12H,10-11H2,1-5H3,(H,20,24)
InChIKeyJZHMUNAATSREQK-UHFFFAOYSA-N
MW457.39 g/mol
LogP2.58
Rot. Bonds7

About 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide

4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 55783644) has the molecular formula C18H25BrN4O3S and a molecular weight of 457.39 g/mol. Its IUPAC name is 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID55783644
Molecular FormulaC18H25BrN4O3S
Molecular Weight457.39 g/mol
Exact Mass456.08
IUPAC Name4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide
SMILESCc1cc(C)n(CC(C)CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C18H25BrN4O3S/c1-12(11-23-14(3)8-13(2)21-23)10-20-18(24)15-6-7-16(19)17(9-15)27(25,26)22(4)5/h6-9,12H,10-11H2,1-5H3,(H,20,24)
InChIKeyJZHMUNAATSREQK-UHFFFAOYSA-N
XLogP2.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 94028989
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(methanesulfonamido)benzamide
CID 51962923
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51953821
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 51953782
tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate
CID 47047540
3-(cyclopropylsulfamoyl)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]benzamide
CID 51953853
4-(cyclopropanecarbonylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]benzamide
CID 55783643
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 47042505
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 47042487
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028953
(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028952
4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 86995154

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide (CID 55783644) is 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide is Cc1cc(C)n(CC(C)CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)n1.
What is the InChIKey of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is JZHMUNAATSREQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O3S/c1-12(11-23-14(3)8-13(2)21-23)10-20-18(24)15-6-7-16(19)17(9-15)27(25,26)22(4)5/h6-9,12H,10-11H2,1-5H3,(H,20,24).
What are the key properties of 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide?
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 457.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 55783644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).