1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane

C14H19BrClNO2S — CID 81488201

IUPAC1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H19BrClNO2S/c1-11-13(15)8-12(10-16)9-14(11)20(18,19)17-6-4-2-3-5-7-17/h8-9H,2-7,10H2,1H3
InChIKeyQOPRVZQOGAUDLW-UHFFFAOYSA-N
MW380.74 g/mol
LogP4.06
Rot. Bonds3

About 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane

1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane (PubChem CID 81488201) has the molecular formula C14H19BrClNO2S and a molecular weight of 380.74 g/mol. Its IUPAC name is 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
PubChem CID81488201
Molecular FormulaC14H19BrClNO2S
Molecular Weight380.74 g/mol
Exact Mass379.00
IUPAC Name1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H19BrClNO2S/c1-11-13(15)8-12(10-16)9-14(11)20(18,19)17-6-4-2-3-5-7-17/h8-9H,2-7,10H2,1H3
InChIKeyQOPRVZQOGAUDLW-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine
CID 81480971
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
CID 114363626
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 114363641
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
CID 102704166
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane?
The IUPAC name of 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane (CID 81488201) is 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane.
What is the SMILES notation for 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane?
The canonical SMILES for 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane is Cc1c(Br)cc(CCl)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane?
The InChIKey is QOPRVZQOGAUDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2S/c1-11-13(15)8-12(10-16)9-14(11)20(18,19)17-6-4-2-3-5-7-17/h8-9H,2-7,10H2,1H3.
What are the key properties of 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane?
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane has a molecular weight of 380.74 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane is sourced from PubChem (CID 81488201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).