2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide

C14H21BrClNO3S — CID 114363699

IUPAC2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(CCl)cc(C)c1Br
InChIInChI=1S/C14H21BrClNO3S/c1-10(2)17(5-6-20-4)21(18,19)13-8-12(9-16)7-11(3)14(13)15/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMTGGVNFAPROMLS-UHFFFAOYSA-N
MW398.75 g/mol
LogP3.54
Rot. Bonds7

About 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide

2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 114363699) has the molecular formula C14H21BrClNO3S and a molecular weight of 398.75 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID114363699
Molecular FormulaC14H21BrClNO3S
Molecular Weight398.75 g/mol
Exact Mass397.01
IUPAC Name2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(CCl)cc(C)c1Br
InChIInChI=1S/C14H21BrClNO3S/c1-10(2)17(5-6-20-4)21(18,19)13-8-12(9-16)7-11(3)14(13)15/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMTGGVNFAPROMLS-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82953173
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
5-amino-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 82948618
4-(aminomethyl)-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 106997085
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 103077625
2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 114363680
2-bromo-3-methyl-5-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 114364095
2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944632
3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82965253
2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114363269
2-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylthiophene-3-sulfonamide
CID 82965434
2-bromo-N-(1-methoxypropan-2-yl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364602

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide (CID 114363699) is 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1cc(CCl)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is MTGGVNFAPROMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO3S/c1-10(2)17(5-6-20-4)21(18,19)13-8-12(9-16)7-11(3)14(13)15/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 398.75 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 114363699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).