4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile

C16H14BrN3O3S2 — CID 2482422

IUPAC4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H14BrN3O3S2/c17-14-5-6-15(24-14)25(22,23)20-9-7-19(8-10-20)16(21)13-3-1-12(11-18)2-4-13/h1-6H,7-10H2
InChIKeyROHVDCMJCYSQSR-UHFFFAOYSA-N
MW440.34 g/mol
LogP2.53
Rot. Bonds3

About 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile

4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile (PubChem CID 2482422) has the molecular formula C16H14BrN3O3S2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
PubChem CID2482422
Molecular FormulaC16H14BrN3O3S2
Molecular Weight440.34 g/mol
Exact Mass438.97
IUPAC Name4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H14BrN3O3S2/c17-14-5-6-15(24-14)25(22,23)20-9-7-19(8-10-20)16(21)13-3-1-12(11-18)2-4-13/h1-6H,7-10H2
InChIKeyROHVDCMJCYSQSR-UHFFFAOYSA-N
XLogP2.53
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile (CID 2482422) is 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is ROHVDCMJCYSQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S2/c17-14-5-6-15(24-14)25(22,23)20-9-7-19(8-10-20)16(21)13-3-1-12(11-18)2-4-13/h1-6H,7-10H2.
What are the key properties of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 440.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 2482422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).