2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C20H27BrN2O4S — CID 4728505

IUPAC2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C
InChIInChI=1S/C20H27BrN2O4S/c1-12-7-8-13(28(26,27)23(5)6)11-14(12)22-17(25)20-10-9-19(4,18(20,2)3)16(24)15(20)21/h7-8,11,15H,9-10H2,1-6H3,(H,22,25)
InChIKeyIBLDJZQSHYBJHO-UHFFFAOYSA-N
MW471.42 g/mol
LogP3.34
Rot. Bonds4

About 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4728505) has the molecular formula C20H27BrN2O4S and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4728505
Molecular FormulaC20H27BrN2O4S
Molecular Weight471.42 g/mol
Exact Mass470.09
IUPAC Name2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C
InChIInChI=1S/C20H27BrN2O4S/c1-12-7-8-13(28(26,27)23(5)6)11-14(12)22-17(25)20-10-9-19(4,18(20,2)3)16(24)15(20)21/h7-8,11,15H,9-10H2,1-6H3,(H,22,25)
InChIKeyIBLDJZQSHYBJHO-UHFFFAOYSA-N
XLogP3.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861452
2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858633
2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4654283
1-(benzenesulfonyl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]cyclopentane-1-carboxamide
CID 24593042
1-(4-tert-butylphenyl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]cyclopropane-1-carboxamide
CID 46686248
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methylbutanamide
CID 61258908
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 9391020
3-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]thiophene-2-carboxamide
CID 2812461
(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 124510980

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4728505) is 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C.
What is the InChIKey of 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is IBLDJZQSHYBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O4S/c1-12-7-8-13(28(26,27)23(5)6)11-14(12)22-17(25)20-10-9-19(4,18(20,2)3)16(24)15(20)21/h7-8,11,15H,9-10H2,1-6H3,(H,22,25).
What are the key properties of 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 471.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4728505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).