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

C11H15BrN2O3S2 — CID 54978453

IUPAC1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H15BrN2O3S2/c1-9(15)13-4-2-5-14(7-6-13)19(16,17)11-10(12)3-8-18-11/h3,8H,2,4-7H2,1H3
InChIKeyYDZVMOFGARSNAB-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.75
Rot. Bonds2

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

1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 54978453) has the molecular formula C11H15BrN2O3S2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID54978453
Molecular FormulaC11H15BrN2O3S2
Molecular Weight367.29 g/mol
Exact Mass365.97
IUPAC Name1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H15BrN2O3S2/c1-9(15)13-4-2-5-14(7-6-13)19(16,17)11-10(12)3-8-18-11/h3,8H,2,4-7H2,1H3
InChIKeyYDZVMOFGARSNAB-UHFFFAOYSA-N
XLogP1.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 54978453) is 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2sccc2Br)CC1.
What is the InChIKey of 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is YDZVMOFGARSNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S2/c1-9(15)13-4-2-5-14(7-6-13)19(16,17)11-10(12)3-8-18-11/h3,8H,2,4-7H2,1H3.
What are the key properties of 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 367.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 54978453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).