3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide

C17H16N2O3S — CID 51238144

IUPAC3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2COc3ccccc3C2)c1
InChIInChI=1S/C17H16N2O3S/c18-10-13-4-3-6-16(9-13)23(20,21)19-11-14-8-15-5-1-2-7-17(15)22-12-14/h1-7,9,14,19H,8,11-12H2
InChIKeyDKJFXOUNNCAJQE-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.09
Rot. Bonds4

About 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide

3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide (PubChem CID 51238144) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide
PubChem CID51238144
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2COc3ccccc3C2)c1
InChIInChI=1S/C17H16N2O3S/c18-10-13-4-3-6-16(9-13)23(20,21)19-11-14-8-15-5-1-2-7-17(15)22-12-14/h1-7,9,14,19H,8,11-12H2
InChIKeyDKJFXOUNNCAJQE-UHFFFAOYSA-N
XLogP2.09
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
CID 8320968
2-[(3-Morpholin-4-ylsulfonylphenyl)methoxy]benzonitrile
CID 4821439
4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
CID 155520159
N-benzyl-4-ethoxy-3-isopropylbenzenesulfonamide
CID 16004475
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide
CID 42960725
N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 19388086
N-[2-[2-(aminomethyl)-3,4-dihydrochromen-2-yl]ethyl]-4-fluorobenzenesulfonamide
CID 21651677
N-(2-phenylethyl)-2-(trifluoromethyl)-2H-chromene-6-sulfonamide
CID 69783706
N-[(7-ethyl-3,4-dihydro-2H-chromen-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 70396736
4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide
CID 70396965
N-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 70397231
N-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 70397345

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide (CID 51238144) is 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCC2COc3ccccc3C2)c1.
What is the InChIKey of 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide?
The InChIKey is DKJFXOUNNCAJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c18-10-13-4-3-6-16(9-13)23(20,21)19-11-14-8-15-5-1-2-7-17(15)22-12-14/h1-7,9,14,19H,8,11-12H2.
What are the key properties of 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide?
3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 51238144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).