5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide

C12H16N4O3S — CID 68799884

IUPAC5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)N[C@]1(C#N)CCNC1
InChIInChI=1S/C12H16N4O3S/c1-19-10-3-2-9(14)6-11(10)20(17,18)16-12(7-13)4-5-15-8-12/h2-3,6,15-16H,4-5,8,14H2,1H3/t12-/m0/s1
InChIKeyPDFRFGUPCRWJPM-LBPRGKRZSA-N
MW296.35 g/mol
LogP-0.19
Rot. Bonds4

About 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide

5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 68799884) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide
PubChem CID68799884
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)N[C@]1(C#N)CCNC1
InChIInChI=1S/C12H16N4O3S/c1-19-10-3-2-9(14)6-11(10)20(17,18)16-12(7-13)4-5-15-8-12/h2-3,6,15-16H,4-5,8,14H2,1H3/t12-/m0/s1
InChIKeyPDFRFGUPCRWJPM-LBPRGKRZSA-N
XLogP-0.19
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106208576
N-(1-cyanocycloheptyl)-2-methoxybenzenesulfonamide
CID 75508306
5-amino-2-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 61113453
5-amino-N-[2-(methanesulfonamido)ethyl]-2-methoxybenzenesulfonamide
CID 43545898
5-amino-N-(3-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 64928024
5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 61024620
5-amino-2-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 29033942
5-amino-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62635958
5-amino-N-(3-iodophenyl)-2-methoxybenzenesulfonamide
CID 43124455
5-amino-N-(4-ethylcyclohexyl)-2-methoxybenzenesulfonamide
CID 61467171
5-amino-2-methoxy-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587497
5-amino-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460090

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide (CID 68799884) is 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide is COc1ccc(N)cc1S(=O)(=O)N[C@]1(C#N)CCNC1.
What is the InChIKey of 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is PDFRFGUPCRWJPM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-19-10-3-2-9(14)6-11(10)20(17,18)16-12(7-13)4-5-15-8-12/h2-3,6,15-16H,4-5,8,14H2,1H3/t12-/m0/s1.
What are the key properties of 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide?
5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3R)-3-cyanopyrrolidin-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 68799884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).