N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C15H17N5O4S — CID 137340416

IUPACN-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1nnc2n1CC(CNS(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2
InChIInChI=1S/C15H17N5O4S/c1-9-18-19-14-4-10(7-20(9)14)6-16-25(22,23)11-2-3-13-12(5-11)17-15(21)8-24-13/h2-3,5,10,16H,4,6-8H2,1H3,(H,17,21)
InChIKeyJMGYLMFFKHRDQE-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.07
Rot. Bonds4

About N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 137340416) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID137340416
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC NameN-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1nnc2n1CC(CNS(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2
InChIInChI=1S/C15H17N5O4S/c1-9-18-19-14-4-10(7-20(9)14)6-16-25(22,23)11-2-3-13-12(5-11)17-15(21)8-24-13/h2-3,5,10,16H,4,6-8H2,1H3,(H,17,21)
InChIKeyJMGYLMFFKHRDQE-UHFFFAOYSA-N
XLogP0.07
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 97126102
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497493
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 71855191
N-(1-ethyl-5-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16673059
N-(3-amino-2,2-difluoropropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 114383964

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 137340416) is N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is Cc1nnc2n1CC(CNS(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2.
What is the InChIKey of N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is JMGYLMFFKHRDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-9-18-19-14-4-10(7-20(9)14)6-16-25(22,23)11-2-3-13-12(5-11)17-15(21)8-24-13/h2-3,5,10,16H,4,6-8H2,1H3,(H,17,21).
What are the key properties of N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 363.40 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 137340416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).