5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide

C₁₂H₁₃BrN₄O₃S — CID 99796874

About 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide (PubChem CID 99796874) has the molecular formula C₁₂H₁₃BrN₄O₃S and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
• PubChem CID: 99796874
• Molecular Formula: C₁₂H₁₃BrN₄O₃S
• Molecular Weight: 373.23 g/mol
• Exact Mass: 371.99
• IUPAC Name: 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
• SMILES: Cn1nnc(Br)c1S(=O)(=O)N[C@@H]1COc2ccccc2C1
• InChI: InChI=1S/C12H13BrN4O3S/c1-17-12(11(13)14-16-17)21(18,19)15-9-6-8-4-2-3-5-10(8)20-7-9/h2-5,9,15H,6-7H2,1H3/t9-/m0/s1
• InChIKey: KDMQCCSDTCLOET-VIFPVBQESA-N
• XLogP: 0.86
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.23
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide?

The IUPAC name of 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide (CID 99796874) is 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide.

What is the SMILES notation for 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide?

The canonical SMILES for 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)N[C@@H]1COc2ccccc2C1.

What is the InChIKey of 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide?

The InChIKey is KDMQCCSDTCLOET-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrN4O3S/c1-17-12(11(13)14-16-17)21(18,19)15-9-6-8-4-2-3-5-10(8)20-7-9/h2-5,9,15H,6-7H2,1H3/t9-/m0/s1.

What are the key properties of 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide?

5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide has a molecular weight of 373.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 99796874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 99796874 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.