N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide

C20H19BrN2O3S2 — CID 25033305

IUPACN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1csc2ccccc12)N1CCCCC1
InChIInChI=1S/C20H19BrN2O3S2/c21-14-8-9-15(20(24)23-10-4-1-5-11-23)17(12-14)22-28(25,26)19-13-27-18-7-3-2-6-16(18)19/h2-3,6-9,12-13,22H,1,4-5,10-11H2
InChIKeyPZANVDQHHJDIHD-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.09
Rot. Bonds4

About N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide

N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide (PubChem CID 25033305) has the molecular formula C20H19BrN2O3S2 and a molecular weight of 479.42 g/mol. Its IUPAC name is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide
PubChem CID25033305
Molecular FormulaC20H19BrN2O3S2
Molecular Weight479.42 g/mol
Exact Mass478.00
IUPAC NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1csc2ccccc12)N1CCCCC1
InChIInChI=1S/C20H19BrN2O3S2/c21-14-8-9-15(20(24)23-10-4-1-5-11-23)17(12-14)22-28(25,26)19-13-27-18-7-3-2-6-16(18)19/h2-3,6-9,12-13,22H,1,4-5,10-11H2
InChIKeyPZANVDQHHJDIHD-UHFFFAOYSA-N
XLogP5.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide (CID 25033305) is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide is O=C(c1ccc(Br)cc1NS(=O)(=O)c1csc2ccccc12)N1CCCCC1.
What is the InChIKey of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide?
The InChIKey is PZANVDQHHJDIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S2/c21-14-8-9-15(20(24)23-10-4-1-5-11-23)17(12-14)22-28(25,26)19-13-27-18-7-3-2-6-16(18)19/h2-3,6-9,12-13,22H,1,4-5,10-11H2.
What are the key properties of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide?
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide has a molecular weight of 479.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 25033305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).