(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C13H16BrN3O4S — CID 91958654

IUPAC(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCn1c(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2oc(Br)cc21
InChIInChI=1S/C13H16BrN3O4S/c1-15-9-8-12(14)21-11(9)7-10(15)13(18)16-3-5-17(6-4-16)22(2,19)20/h7-8H,3-6H2,1-2H3
InChIKeyJDPHJHWOPYZFJJ-UHFFFAOYSA-N
MW390.26 g/mol
LogP1.25
Rot. Bonds2

About (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 91958654) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID91958654
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC Name(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCn1c(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2oc(Br)cc21
InChIInChI=1S/C13H16BrN3O4S/c1-15-9-8-12(14)21-11(9)7-10(15)13(18)16-3-5-17(6-4-16)22(2,19)20/h7-8H,3-6H2,1-2H3
InChIKeyJDPHJHWOPYZFJJ-UHFFFAOYSA-N
XLogP1.25
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone
CID 91958676
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91958754
[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 91958848
(1-methylindol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 29139344
(5,6-dimethoxy-1-methylindol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 71828608
3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110804558
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
(4-benzyl-2-bromofuro[3,2-b]pyrrol-5-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959090
azepan-1-yl-[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]methanone
CID 91958893
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 91958654) is (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is Cn1c(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2oc(Br)cc21.
What is the InChIKey of (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is JDPHJHWOPYZFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c1-15-9-8-12(14)21-11(9)7-10(15)13(18)16-3-5-17(6-4-16)22(2,19)20/h7-8H,3-6H2,1-2H3.
What are the key properties of (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 390.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 91958654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).