3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide

C14H21BrN2O3S — CID 105420140

IUPAC3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(N(C)C)CCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-17(2)14(7-4-8-14)10-16-21(18,19)11-5-6-13(20-3)12(15)9-11/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyRVGPGTADWCIBKR-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.22
Rot. Bonds6

About 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide

3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 105420140) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID105420140
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(N(C)C)CCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-17(2)14(7-4-8-14)10-16-21(18,19)11-5-6-13(20-3)12(15)9-11/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyRVGPGTADWCIBKR-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853
3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107270998
4-N-[[1-(dimethylamino)cyclopentyl]methyl]benzene-1,4-disulfonamide
CID 55663677
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-hydroxybenzenesulfonamide
CID 105419464
5-[[1-(dimethylamino)-4-methylcyclohexyl]methylsulfamoyl]-2-methoxybenzamide
CID 146022773
N-[[1-(dimethylamino)cyclopentyl]methyl]-4-hydroxybenzenesulfonamide
CID 83121671
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
4-amino-3-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]benzenesulfonamide
CID 83113474
3-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-4-hydroxybenzenesulfonamide
CID 83108257
3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
CID 45422378
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
N-[[1-(dimethylamino)cyclobutyl]methyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 105419964

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide (CID 105420140) is 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(N(C)C)CCC2)cc1Br.
What is the InChIKey of 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is RVGPGTADWCIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-17(2)14(7-4-8-14)10-16-21(18,19)11-5-6-13(20-3)12(15)9-11/h5-6,9,16H,4,7-8,10H2,1-3H3.
What are the key properties of 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 105420140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).