3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C14H18FN3O2S — CID 106607931

IUPAC3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCCN1)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C14H18FN3O2S/c1-2-18(10-12-4-3-7-17-12)21(19,20)13-5-6-14(15)11(8-13)9-16/h5-6,8,12,17H,2-4,7,10H2,1H3
InChIKeyUZKQRTYDWGRNOO-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.46
Rot. Bonds5

About 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 106607931) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID106607931
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCCN1)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C14H18FN3O2S/c1-2-18(10-12-4-3-7-17-12)21(19,20)13-5-6-14(15)11(8-13)9-16/h5-6,8,12,17H,2-4,7,10H2,1H3
InChIKeyUZKQRTYDWGRNOO-UHFFFAOYSA-N
XLogP1.46
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-ethyl-3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106920662
3,4-difluoro-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608455
N-ethyl-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607953
6-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)pyridine-3-sulfonamide
CID 106608168
4-cyano-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608397
3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794187
3,4-dichloro-N-ethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 106630300
2-chloro-4-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608125
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
5-cyano-N-ethyl-N-(piperidin-2-ylmethyl)thiophene-2-sulfonamide
CID 106273103
4-fluoro-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106609631
ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 63239313

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 106607931) is 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is CCN(CC1CCCN1)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is UZKQRTYDWGRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-2-18(10-12-4-3-7-17-12)21(19,20)13-5-6-14(15)11(8-13)9-16/h5-6,8,12,17H,2-4,7,10H2,1H3.
What are the key properties of 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 311.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106607931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).