5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C14H22FN3O2S — CID 80640978

IUPAC5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CCN2CCCC2)c1F
InChIInChI=1S/C14H22FN3O2S/c1-11-9-12(16)10-13(14(11)15)21(19,20)17(2)7-8-18-5-3-4-6-18/h9-10H,3-8,16H2,1-2H3
InChIKeyFVCXTDROKREWKC-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.43
Rot. Bonds5

About 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 80640978) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID80640978
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CCN2CCCC2)c1F
InChIInChI=1S/C14H22FN3O2S/c1-11-9-12(16)10-13(14(11)15)21(19,20)17(2)7-8-18-5-3-4-6-18/h9-10H,3-8,16H2,1-2H3
InChIKeyFVCXTDROKREWKC-UHFFFAOYSA-N
XLogP1.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 103051417
5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206562
2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207567
4-(aminomethyl)-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79179859
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207084
4-methoxy-N,2,5-trimethyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 110753463
2-amino-6-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206519
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 80645767
5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 80641939
5-amino-2-fluoro-3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 80628140
4-(aminomethyl)-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106919384

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 80640978) is 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(C)CCN2CCCC2)c1F.
What is the InChIKey of 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is FVCXTDROKREWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-11-9-12(16)10-13(14(11)15)21(19,20)17(2)7-8-18-5-3-4-6-18/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 80640978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).