1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane

C18H21BrN2O2S — CID 3819879

IUPAC1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccccc1Br)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21BrN2O2S/c19-17-9-4-5-10-18(17)24(22,23)21-12-6-11-20(13-14-21)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyDUVPDPXIVLOGKM-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.35
Rot. Bonds4

About 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane

1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane (PubChem CID 3819879) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
PubChem CID3819879
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccccc1Br)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21BrN2O2S/c19-17-9-4-5-10-18(17)24(22,23)21-12-6-11-20(13-14-21)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyDUVPDPXIVLOGKM-UHFFFAOYSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
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4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
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1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
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1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 52697129
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
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4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
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1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386
5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
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1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane (CID 3819879) is 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane is O=S(=O)(c1ccccc1Br)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane?
The InChIKey is DUVPDPXIVLOGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c19-17-9-4-5-10-18(17)24(22,23)21-12-6-11-20(13-14-21)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2.
What are the key properties of 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane?
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane has a molecular weight of 409.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 3819879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).