trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide

C18H21BrN4O4S — CID 135305896

IUPACtrans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(Br)cc2)c1S(N)(=O)=O
InChIInChI=1S/C18H21BrN4O4S/c1-23-18(28(20,26)27)15(10-21-23)22-17(25)14-5-3-2-4-13(14)16(24)11-6-8-12(19)9-7-11/h6-10,13-14H,2-5H2,1H3,(H,22,25)(H2,20,26,27)/t13-,14-/m1/s1
InChIKeyNMDOVWRAQOFCDC-ZIAGYGMSSA-N
MW469.36 g/mol
LogP2.46
Rot. Bonds5

About trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide

trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 135305896) has the molecular formula C18H21BrN4O4S and a molecular weight of 469.36 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide
PubChem CID135305896
Molecular FormulaC18H21BrN4O4S
Molecular Weight469.36 g/mol
Exact Mass468.05
IUPAC Nametrans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(Br)cc2)c1S(N)(=O)=O
InChIInChI=1S/C18H21BrN4O4S/c1-23-18(28(20,26)27)15(10-21-23)22-17(25)14-5-3-2-4-13(14)16(24)11-6-8-12(19)9-7-11/h6-10,13-14H,2-5H2,1H3,(H,22,25)(H2,20,26,27)/t13-,14-/m1/s1
InChIKeyNMDOVWRAQOFCDC-ZIAGYGMSSA-N
XLogP2.46
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 139539326
(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 122678152
trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 135305965
trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide
CID 135306071
1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
CID 122678096
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide
CID 155552934
trans-(1R,2R)-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 122678190
N-(5-aminosulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide
CID 145182676
2-amino-N-(4-bromophenyl)cyclohexane-1-carboxamide
CID 64816780
2-amino-N-(5-bromo-2-fluorophenyl)cyclohexane-1-carboxamide
CID 64824097
1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide
CID 135305930
trans-(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
CID 122678117

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide (CID 135305896) is trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide is Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(Br)cc2)c1S(N)(=O)=O.
What is the InChIKey of trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide?
The InChIKey is NMDOVWRAQOFCDC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21BrN4O4S/c1-23-18(28(20,26)27)15(10-21-23)22-17(25)14-5-3-2-4-13(14)16(24)11-6-8-12(19)9-7-11/h6-10,13-14H,2-5H2,1H3,(H,22,25)(H2,20,26,27)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide?
trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 469.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 135305896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).