5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide

C16H17BrN2O3S2 — CID 4651461

IUPAC5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C16H17BrN2O3S2/c17-14-5-6-16(23-14)24(21,22)18-9-7-15(20)19-10-8-12-3-1-2-4-13(12)11-19/h1-6,18H,7-11H2
InChIKeyOTPJGOMJWYZKOP-UHFFFAOYSA-N
MW429.36 g/mol
LogP2.76
Rot. Bonds5

About 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide

5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide (PubChem CID 4651461) has the molecular formula C16H17BrN2O3S2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide
PubChem CID4651461
Molecular FormulaC16H17BrN2O3S2
Molecular Weight429.36 g/mol
Exact Mass427.99
IUPAC Name5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C16H17BrN2O3S2/c17-14-5-6-16(23-14)24(21,22)18-9-7-15(20)19-10-8-12-3-1-2-4-13(12)11-19/h1-6,18H,7-11H2
InChIKeyOTPJGOMJWYZKOP-UHFFFAOYSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide (CID 4651461) is 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide is O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1.
What is the InChIKey of 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
The InChIKey is OTPJGOMJWYZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S2/c17-14-5-6-16(23-14)24(21,22)18-9-7-15(20)19-10-8-12-3-1-2-4-13(12)11-19/h1-6,18H,7-11H2.
What are the key properties of 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide?
5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide has a molecular weight of 429.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4651461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).