N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide

C18H19BrN2O3S — CID 139010390

IUPACN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2Br)c1
InChIInChI=1S/C18H19BrN2O3S/c1-21(2)25(23,24)13-7-5-6-12(10-13)18(22)20-17-11-15(17)14-8-3-4-9-16(14)19/h3-10,15,17H,11H2,1-2H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyXYIHISDYDSNEAE-DOTOQJQBSA-N
MW423.33 g/mol
LogP2.99
Rot. Bonds5

About N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide

N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 139010390) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID139010390
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC NameN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2Br)c1
InChIInChI=1S/C18H19BrN2O3S/c1-21(2)25(23,24)13-7-5-6-12(10-13)18(22)20-17-11-15(17)14-8-3-4-9-16(14)19/h3-10,15,17H,11H2,1-2H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyXYIHISDYDSNEAE-DOTOQJQBSA-N
XLogP2.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylsulfamoyl)benzamide
CID 133231330
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(dimethylsulfamoyl)benzamide
CID 125073112
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-4-methylbenzamide
CID 100649749
N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 139010906
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
3-(dimethylsulfamoyl)-N-(4-hydroxycyclohexyl)benzamide
CID 4811461
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562
N-(3-bromophenyl)-3-(dimethylsulfamoyl)benzamide
CID 2221562
3-(dimethylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 2221549
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-3-(diethylsulfamoyl)benzamide
CID 139011561
2-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-2-phenylacetamide
CID 167863015

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide (CID 139010390) is N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2Br)c1.
What is the InChIKey of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is XYIHISDYDSNEAE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-21(2)25(23,24)13-7-5-6-12(10-13)18(22)20-17-11-15(17)14-8-3-4-9-16(14)19/h3-10,15,17H,11H2,1-2H3,(H,20,22)/t15-,17+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide?
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 423.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 139010390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).