1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine

C18H22BrN3O3S — CID 67244636

IUPAC1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESO=S(=O)(c1cccc2cncc(Br)c12)N1CCC(NC2CCOCC2)C1
InChIInChI=1S/C18H22BrN3O3S/c19-16-11-20-10-13-2-1-3-17(18(13)16)26(23,24)22-7-4-15(12-22)21-14-5-8-25-9-6-14/h1-3,10-11,14-15,21H,4-9,12H2
InChIKeyDZRZMWDKWBKXHJ-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine

1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 67244636) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID67244636
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESO=S(=O)(c1cccc2cncc(Br)c12)N1CCC(NC2CCOCC2)C1
InChIInChI=1S/C18H22BrN3O3S/c19-16-11-20-10-13-2-1-3-17(18(13)16)26(23,24)22-7-4-15(12-22)21-14-5-8-25-9-6-14/h1-3,10-11,14-15,21H,4-9,12H2
InChIKeyDZRZMWDKWBKXHJ-UHFFFAOYSA-N
XLogP2.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine (CID 67244636) is 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine is O=S(=O)(c1cccc2cncc(Br)c12)N1CCC(NC2CCOCC2)C1.
What is the InChIKey of 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is DZRZMWDKWBKXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c19-16-11-20-10-13-2-1-3-17(18(13)16)26(23,24)22-7-4-15(12-22)21-14-5-8-25-9-6-14/h1-3,10-11,14-15,21H,4-9,12H2.
What are the key properties of 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine?
1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine has a molecular weight of 440.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 67244636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).