6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

C19H27BrN2O3S — CID 4861452

IUPAC6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C1Br)C2(C)C
InChIInChI=1S/C19H27BrN2O3S/c1-12-7-8-13(26(24,25)22(5)6)11-14(12)21-16(23)19-10-9-18(4,15(19)20)17(19,2)3/h7-8,11,15H,9-10H2,1-6H3,(H,21,23)
InChIKeyWPMQPBAKSBEJDS-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.77
Rot. Bonds4

About 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4861452) has the molecular formula C19H27BrN2O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4861452
Molecular FormulaC19H27BrN2O3S
Molecular Weight443.41 g/mol
Exact Mass442.09
IUPAC Name6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C1Br)C2(C)C
InChIInChI=1S/C19H27BrN2O3S/c1-12-7-8-13(26(24,25)22(5)6)11-14(12)21-16(23)19-10-9-18(4,15(19)20)17(19,2)3/h7-8,11,15H,9-10H2,1-6H3,(H,21,23)
InChIKeyWPMQPBAKSBEJDS-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728505
6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728170
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
6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728172
(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
(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
2-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]benzoic acid
CID 2813889
6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924461

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4861452) is 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is WPMQPBAKSBEJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3S/c1-12-7-8-13(26(24,25)22(5)6)11-14(12)21-16(23)19-10-9-18(4,15(19)20)17(19,2)3/h7-8,11,15H,9-10H2,1-6H3,(H,21,23).
What are the key properties of 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 443.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4861452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).