2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide

C14H21BrN2O3S — CID 106092876

IUPAC2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCC2CCOC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O3S/c1-16-9-12-2-3-14(13(15)8-12)21(18,19)17-6-4-11-5-7-20-10-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyHXUBIVWWGUYKID-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.87
Rot. Bonds7

About 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide

2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide (PubChem CID 106092876) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
PubChem CID106092876
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCC2CCOC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O3S/c1-16-9-12-2-3-14(13(15)8-12)21(18,19)17-6-4-11-5-7-20-10-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyHXUBIVWWGUYKID-UHFFFAOYSA-N
XLogP1.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002108
2-fluoro-5-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092820
4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]thiophene-2-sulfonamide
CID 106092955
5-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]thiophene-2-sulfonamide
CID 106092837
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine
CID 113415247
5-(hydroxymethyl)-2-methoxy-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002086
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
2-fluoro-4-(methylaminomethyl)-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 106016517
2-fluoro-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106062919
2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 82746071
5-(ethylaminomethyl)-2-methyl-N-[2-(oxolan-3-yl)ethyl]furan-3-sulfonamide
CID 106092877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide (CID 106092876) is 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCC2CCOC2)c(Br)c1.
What is the InChIKey of 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is HXUBIVWWGUYKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-16-9-12-2-3-14(13(15)8-12)21(18,19)17-6-4-11-5-7-20-10-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3.
What are the key properties of 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106092876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).