1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane

C17H21BrN2O2S2 — CID 4176331

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H21BrN2O2S2/c1-14-3-5-15(6-4-14)13-19-9-2-10-20(12-11-19)24(21,22)17-8-7-16(18)23-17/h3-8H,2,9-13H2,1H3
InChIKeyWXXOOTBHGDODQK-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.72
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane

1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane (PubChem CID 4176331) has the molecular formula C17H21BrN2O2S2 and a molecular weight of 429.41 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane
PubChem CID4176331
Molecular FormulaC17H21BrN2O2S2
Molecular Weight429.41 g/mol
Exact Mass428.02
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H21BrN2O2S2/c1-14-3-5-15(6-4-14)13-19-9-2-10-20(12-11-19)24(21,22)17-8-7-16(18)23-17/h3-8H,2,9-13H2,1H3
InChIKeyWXXOOTBHGDODQK-UHFFFAOYSA-N
XLogP3.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane (CID 4176331) is 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane is Cc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is WXXOOTBHGDODQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S2/c1-14-3-5-15(6-4-14)13-19-9-2-10-20(12-11-19)24(21,22)17-8-7-16(18)23-17/h3-8H,2,9-13H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane?
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 429.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4176331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).