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

C12H13BrN4O3S — CID 99796874

IUPAC5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@@H]1COc2ccccc2C1
InChIInChI=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
InChIKeyKDMQCCSDTCLOET-VIFPVBQESA-N
MW373.23 g/mol
LogP0.86
Rot. Bonds3

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 Name5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
PubChem CID99796874
Molecular FormulaC12H13BrN4O3S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Name5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@@H]1COc2ccccc2C1
InChIInChI=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
InChIKeyKDMQCCSDTCLOET-VIFPVBQESA-N
XLogP0.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide
CID 106467586
2-chloro-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 94064806
5-bromo-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]thiophene-2-sulfonamide
CID 94064800
N-(3,4-dihydro-2H-chromen-3-yl)propane-1-sulfonamide
CID 53006074
N-[4-[[(3R)-3,4-dihydro-2H-chromen-3-yl]sulfamoyl]phenyl]acetamide
CID 94064827
N-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110751552
3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide
CID 86902082
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 94064797
1-(2-chlorophenyl)-N-(3,4-dihydro-2H-chromen-3-yl)methanesulfonamide
CID 110751563
N-(3,4-dihydro-2H-chromen-3-yl)-2-phenylethanesulfonamide
CID 110751566
N-(3,4-dihydro-2H-chromen-3-yl)-1-(1,1-dioxothietan-3-yl)methanesulfonamide
CID 136561857
N-fluoro-3,4-dihydro-2H-chromen-3-amine
CID 141437976

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).