N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide

C10H12BrCl2NO2S — CID 104556395

IUPACN-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide
SMILESCC(CBr)N(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12BrCl2NO2S/c1-7(6-11)14(2)17(15,16)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyMIVXPYAFLBXCNU-UHFFFAOYSA-N
MW361.09 g/mol
LogP3.40
Rot. Bonds4

About N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide

N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide (PubChem CID 104556395) has the molecular formula C10H12BrCl2NO2S and a molecular weight of 361.09 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide
PubChem CID104556395
Molecular FormulaC10H12BrCl2NO2S
Molecular Weight361.09 g/mol
Exact Mass358.91
IUPAC NameN-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide
SMILESCC(CBr)N(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12BrCl2NO2S/c1-7(6-11)14(2)17(15,16)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyMIVXPYAFLBXCNU-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.09
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-2-chloro-N-methylbenzenesulfonamide
CID 104556414
3,4-dichloro-N-(3,4-dichlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 4661630
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
4-[butan-2-yl(methyl)sulfamoyl]benzenesulfonyl chloride
CID 43273019
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide
CID 23323135
3-chloro-4-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 115776409
3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide
CID 63397566
2-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 115776360
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
N-(3-aminopropyl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 98781428

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide (CID 104556395) is N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide is CC(CBr)N(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide?
The InChIKey is MIVXPYAFLBXCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO2S/c1-7(6-11)14(2)17(15,16)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide?
N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide has a molecular weight of 361.09 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 104556395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).