1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide

C12H19BrN2O2S — CID 83084852

IUPAC1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide
SMILESCCN(c1ccc(NS(=O)(=O)CBr)cc1)C(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-4-15(10(2)3)12-7-5-11(6-8-12)14-18(16,17)9-13/h5-8,10,14H,4,9H2,1-3H3
InChIKeyXQZCYHKPDOQAMD-UHFFFAOYSA-N
MW335.27 g/mol
LogP3.02
Rot. Bonds6

About 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide

1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 83084852) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide
PubChem CID83084852
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide
SMILESCCN(c1ccc(NS(=O)(=O)CBr)cc1)C(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-4-15(10(2)3)12-7-5-11(6-8-12)14-18(16,17)9-13/h5-8,10,14H,4,9H2,1-3H3
InChIKeyXQZCYHKPDOQAMD-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[ethyl(propan-2-yl)amino]phenyl]sulfamoyl]acetic acid
CID 43361897
1-bromo-N-(4-methoxyphenyl)methanesulfonamide
CID 83093726
2-chloro-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2404780
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-methyl-3-(methylamino)propanamide
CID 79202648
3-chloro-N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-methylpropanamide
CID 62727901
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(propan-2-ylamino)acetamide
CID 60641040
1-bromo-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 83093168
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-propan-2-ylthiourea
CID 8616060
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111925858
5-[4-[ethyl(propan-2-yl)amino]anilino]-5-oxopentanoic acid
CID 43399748
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890686

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide (CID 83084852) is 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide is CCN(c1ccc(NS(=O)(=O)CBr)cc1)C(C)C.
What is the InChIKey of 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide?
The InChIKey is XQZCYHKPDOQAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-4-15(10(2)3)12-7-5-11(6-8-12)14-18(16,17)9-13/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide?
1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 83084852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).