5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide

C12H15BrN2O3S2 — CID 86266768

IUPAC5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide
SMILESCn1cccc1C(O)CCNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O3S2/c1-15-8-2-3-9(15)10(16)6-7-14-20(17,18)12-5-4-11(13)19-12/h2-5,8,10,14,16H,6-7H2,1H3
InChIKeyGOWCLXRUTRRCOT-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.25
Rot. Bonds6

About 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide

5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide (PubChem CID 86266768) has the molecular formula C12H15BrN2O3S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide
PubChem CID86266768
Molecular FormulaC12H15BrN2O3S2
Molecular Weight379.30 g/mol
Exact Mass377.97
IUPAC Name5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide
SMILESCn1cccc1C(O)CCNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O3S2/c1-15-8-2-3-9(15)10(16)6-7-14-20(17,18)12-5-4-11(13)19-12/h2-5,8,10,14,16H,6-7H2,1H3
InChIKeyGOWCLXRUTRRCOT-UHFFFAOYSA-N
XLogP2.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide (CID 86266768) is 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide is Cn1cccc1C(O)CCNS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is GOWCLXRUTRRCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S2/c1-15-8-2-3-9(15)10(16)6-7-14-20(17,18)12-5-4-11(13)19-12/h2-5,8,10,14,16H,6-7H2,1H3.
What are the key properties of 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide?
5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 379.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 86266768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).