N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide

C11H13FN2O2S — CID 71983613

IUPACN-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C#N)ccc1F
InChIInChI=1S/C11H13FN2O2S/c1-8(6-13)7-14-17(15,16)10-3-4-11(12)9(2)5-10/h3-5,8,14H,7H2,1-2H3
InChIKeyNEBAHJVNCKMDNX-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds4

About N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide

N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 71983613) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide
PubChem CID71983613
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC NameN-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C#N)ccc1F
InChIInChI=1S/C11H13FN2O2S/c1-8(6-13)7-14-17(15,16)10-3-4-11(12)9(2)5-10/h3-5,8,14H,7H2,1-2H3
InChIKeyNEBAHJVNCKMDNX-UHFFFAOYSA-N
XLogP1.57
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
4-fluoro-N-[2-(3-fluorophenyl)-2-methoxyethyl]-3-methylbenzenesulfonamide
CID 73168435
4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
CID 90496301
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90613477
4-fluoro-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-3-methylbenzenesulfonamide
CID 97414472
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide (CID 71983613) is N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)C#N)ccc1F.
What is the InChIKey of N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is NEBAHJVNCKMDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-8(6-13)7-14-17(15,16)10-3-4-11(12)9(2)5-10/h3-5,8,14H,7H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide?
N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 256.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 71983613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).