7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

C12H17N5O3S — CID 15682838

IUPAC7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC[C@@H](N)C2)c2nonc12
InChIInChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-6-5-8(13)7-17/h3-4,8H,5-7,13H2,1-2H3/t8-/m1/s1
InChIKeySZJGHUNJZRXXCA-MRVPVSSYSA-N
MW311.37 g/mol
LogP0.01
Rot. Bonds3

About 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 15682838) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound Name7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID15682838
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC[C@@H](N)C2)c2nonc12
InChIInChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-6-5-8(13)7-17/h3-4,8H,5-7,13H2,1-2H3/t8-/m1/s1
InChIKeySZJGHUNJZRXXCA-MRVPVSSYSA-N
XLogP0.01
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide (CID 15682838) is 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide is CN(C)S(=O)(=O)c1ccc(N2CC[C@@H](N)C2)c2nonc12.
What is the InChIKey of 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is SZJGHUNJZRXXCA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-6-5-8(13)7-17/h3-4,8H,5-7,13H2,1-2H3/t8-/m1/s1.
What are the key properties of 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 311.37 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-aminopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 15682838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).