1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

C12H15BrN2O3S2 — CID 166406230

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S2/c1-2-11(16)14-6-3-7-15(9-8-14)20(17,18)12-5-4-10(13)19-12/h2,4-5H,1,3,6-9H2
InChIKeyYSMYLGOTPBUCEC-UHFFFAOYSA-N
MW379.30 g/mol
LogP1.92
Rot. Bonds3

About 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 166406230) has the molecular formula C12H15BrN2O3S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID166406230
Molecular FormulaC12H15BrN2O3S2
Molecular Weight379.30 g/mol
Exact Mass377.97
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S2/c1-2-11(16)14-6-3-7-15(9-8-14)20(17,18)12-5-4-10(13)19-12/h2,4-5H,1,3,6-9H2
InChIKeyYSMYLGOTPBUCEC-UHFFFAOYSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55774135
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
N-(2-bromophenyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 17217969
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 55414937
1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbaldehyde
CID 63844505
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (CID 166406230) is 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is YSMYLGOTPBUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S2/c1-2-11(16)14-6-3-7-15(9-8-14)20(17,18)12-5-4-10(13)19-12/h2,4-5H,1,3,6-9H2.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 379.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166406230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).