1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane

C19H23BrN2O3S — CID 3237723

IUPAC1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C19H23BrN2O3S/c1-25-18-5-2-4-16(14-18)15-21-10-3-11-22(13-12-21)26(23,24)19-8-6-17(20)7-9-19/h2,4-9,14H,3,10-13,15H2,1H3
InChIKeySLFYZNJJJPKHGX-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane

1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3237723) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3237723
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C19H23BrN2O3S/c1-25-18-5-2-4-16(14-18)15-21-10-3-11-22(13-12-21)26(23,24)19-8-6-17(20)7-9-19/h2,4-9,14H,3,10-13,15H2,1H3
InChIKeySLFYZNJJJPKHGX-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-Benzyl-4-[(4-bromo-3-ethoxyphenyl)sulfonyl]piperazine
CID 2235773
1-(4-Bromobenzenesulfonyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3654689
4-Bromo-N-[2-(3-{[((E)-6,6-dimethyl-hept-2-en-4-ynyl)-ethyl-amino]-methyl}-phenoxy)-ethyl]-N-methyl-benzenesulfonamide
CID 15838670
2-bromo-N-[(3,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 44602044
2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 45479956
1-Benzyl-4-[(4-bromo-3-methoxyphenyl)sulfonyl]piperazine
CID 1264062
1-(3-Fluorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 3235886
1-[(4-Bromophenyl)sulfonyl]-4-(4-methoxybenzyl)-1,4-diazepane
CID 15997536
2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 44602055
2-bromo-N-but-3-enyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 16060221
2-bromo-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 31060193

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane (CID 3237723) is 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane is COc1cccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is SLFYZNJJJPKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-25-18-5-2-4-16(14-18)15-21-10-3-11-22(13-12-21)26(23,24)19-8-6-17(20)7-9-19/h2,4-9,14H,3,10-13,15H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane?
1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 439.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3237723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).