5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide

C12H18BrNO3S3 — CID 79924452

IUPAC5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C12H18BrNO3S3/c1-9-7-11(19-12(9)13)20(15,16)14(4-5-17-2)10-3-6-18-8-10/h7,10H,3-6,8H2,1-2H3
InChIKeyCVMBNKVEDDJDLO-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.96
Rot. Bonds6

About 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide

5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide (PubChem CID 79924452) has the molecular formula C12H18BrNO3S3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide
PubChem CID79924452
Molecular FormulaC12H18BrNO3S3
Molecular Weight400.39 g/mol
Exact Mass398.96
IUPAC Name5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C12H18BrNO3S3/c1-9-7-11(19-12(9)13)20(15,16)14(4-5-17-2)10-3-6-18-8-10/h7,10H,3-6,8H2,1-2H3
InChIKeyCVMBNKVEDDJDLO-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide (CID 79924452) is 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide is COCCN(C1CCSC1)S(=O)(=O)c1cc(C)c(Br)s1.
What is the InChIKey of 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide?
The InChIKey is CVMBNKVEDDJDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S3/c1-9-7-11(19-12(9)13)20(15,16)14(4-5-17-2)10-3-6-18-8-10/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide?
5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide has a molecular weight of 400.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 79924452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).