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

C19H23BrN2O3S — CID 15997536

IUPAC1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-25-18-7-3-16(4-8-18)15-21-11-2-12-22(14-13-21)26(23,24)19-9-5-17(20)6-10-19/h3-10H,2,11-15H2,1H3
InChIKeyKPXBSOCMUBSBSD-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.35
Rot. Bonds5

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

1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 15997536) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID15997536
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-25-18-7-3-16(4-8-18)15-21-11-2-12-22(14-13-21)26(23,24)19-9-5-17(20)6-10-19/h3-10H,2,11-15H2,1H3
InChIKeyKPXBSOCMUBSBSD-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

CID 2146185
CID 2146185
CID 2235773
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CID 3237723
CID 3237723
CID 3654689
CID 3654689
CID 986643
CID 986643
CID 1264062
CID 1264062
CID 1360988
CID 1360988
CID 3235886
CID 3235886
CID 9189499
CID 9189499
CID 25102500
CID 25102500
CID 44602055
CID 44602055
CID 53245341
CID 53245341

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane (CID 15997536) is 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is KPXBSOCMUBSBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-25-18-7-3-16(4-8-18)15-21-11-2-12-22(14-13-21)26(23,24)19-9-5-17(20)6-10-19/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
1-(4-bromophenyl)sulfonyl-4-[(4-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-[(4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 15997536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).