4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide

C13H15Br2Cl2NO2S — CID 106136164

IUPAC4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(Br)CC1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H15Br2Cl2NO2S/c14-9-3-1-8(2-4-9)7-18-21(19,20)13-11(16)5-10(15)6-12(13)17/h5-6,8-9,18H,1-4,7H2
InChIKeyPFXDQWRONSXKDK-UHFFFAOYSA-N
MW480.05 g/mol
LogP4.99
Rot. Bonds4

About 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide

4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide (PubChem CID 106136164) has the molecular formula C13H15Br2Cl2NO2S and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide
PubChem CID106136164
Molecular FormulaC13H15Br2Cl2NO2S
Molecular Weight480.05 g/mol
Exact Mass476.86
IUPAC Name4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(Br)CC1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H15Br2Cl2NO2S/c14-9-3-1-8(2-4-9)7-18-21(19,20)13-11(16)5-10(15)6-12(13)17/h5-6,8-9,18H,1-4,7H2
InChIKeyPFXDQWRONSXKDK-UHFFFAOYSA-N
XLogP4.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.05
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide with MolForge

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Related Compounds

US12202790, Example 35
CID 146256306
US12202790, Example 35 isomer 1
CID 175679514
US12202790, Example 35 isomer 2
CID 175679515
4-bromo-2,6-dichloro-N-[2-(2-chlorophenyl)-2,2-difluoroethyl]benzenesulfonamide
CID 146256296
4-bromo-2,6-dichloro-N-[2-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 146256298
4-bromo-2,6-dichloro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 146256453
4-bromo-2,6-dichloro-N-ethylbenzene-1-sulfonamide
CID 2448035
US12202790, Example 20
CID 146256299
US12202790, Example 17
CID 146256302
4-bromo-2-chloro-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 8470461
4-bromo-2-chloro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 9300975
4-bromo-2-chloro-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 26545316

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide (CID 106136164) is 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide is O=S(=O)(NCC1CCC(Br)CC1)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide?
The InChIKey is PFXDQWRONSXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2Cl2NO2S/c14-9-3-1-8(2-4-9)7-18-21(19,20)13-11(16)5-10(15)6-12(13)17/h5-6,8-9,18H,1-4,7H2.
What are the key properties of 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide?
4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide has a molecular weight of 480.05 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 106136164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).