2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol

C11H17BrN2O3S2 — CID 55205024

IUPAC2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1sccc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C11H17BrN2O3S2/c12-10-2-9-18-11(10)19(16,17)14-4-1-3-13(5-6-14)7-8-15/h2,9,15H,1,3-8H2
InChIKeyYLGSOXMQFRLSQX-UHFFFAOYSA-N
MW369.31 g/mol
LogP1.20
Rot. Bonds4

About 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol

2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol (PubChem CID 55205024) has the molecular formula C11H17BrN2O3S2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol
PubChem CID55205024
Molecular FormulaC11H17BrN2O3S2
Molecular Weight369.31 g/mol
Exact Mass367.99
IUPAC Name2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1sccc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C11H17BrN2O3S2/c12-10-2-9-18-11(10)19(16,17)14-4-1-3-13(5-6-14)7-8-15/h2,9,15H,1,3-8H2
InChIKeyYLGSOXMQFRLSQX-UHFFFAOYSA-N
XLogP1.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol (CID 55205024) is 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol is O=S(=O)(c1sccc1Br)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The InChIKey is YLGSOXMQFRLSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S2/c12-10-2-9-18-11(10)19(16,17)14-4-1-3-13(5-6-14)7-8-15/h2,9,15H,1,3-8H2.
What are the key properties of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol?
2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol has a molecular weight of 369.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 55205024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).