3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide

C14H18Br2ClNO2S — CID 106613159

IUPAC3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCC1(CBr)CCCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H18Br2ClNO2S/c15-9-14(6-2-1-3-7-14)10-18-21(19,20)11-4-5-13(17)12(16)8-11/h4-5,8,18H,1-3,6-7,9-10H2
InChIKeyRDWFFDSFIBLQDA-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.73
Rot. Bonds5

About 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide

3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide (PubChem CID 106613159) has the molecular formula C14H18Br2ClNO2S and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
PubChem CID106613159
Molecular FormulaC14H18Br2ClNO2S
Molecular Weight459.63 g/mol
Exact Mass456.91
IUPAC Name3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCC1(CBr)CCCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H18Br2ClNO2S/c15-9-14(6-2-1-3-7-14)10-18-21(19,20)11-4-5-13(17)12(16)8-11/h4-5,8,18H,1-3,6-7,9-10H2
InChIKeyRDWFFDSFIBLQDA-UHFFFAOYSA-N
XLogP4.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 106546478
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 103969990
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
CID 103969987
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115456637
N-[[1-(bromomethyl)cyclopentyl]methyl]-2,5-dichlorothiophene-3-sulfonamide
CID 113295060
2-[1-[[(3,4-dichlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81164750
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 115456564
1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 106605170
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
3-bromo-4-chloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 106546806

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide?
The IUPAC name of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide (CID 106613159) is 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide is O=S(=O)(NCC1(CBr)CCCCC1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide?
The InChIKey is RDWFFDSFIBLQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2ClNO2S/c15-9-14(6-2-1-3-7-14)10-18-21(19,20)11-4-5-13(17)12(16)8-11/h4-5,8,18H,1-3,6-7,9-10H2.
What are the key properties of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide?
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide has a molecular weight of 459.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 106613159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).