N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide

C24H25N3O2S2 — CID 102168469

IUPACN-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide
SMILESCCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)[C@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H25N3O2S2/c1-4-7-21(27-31(28,29)23-11-10-16(2)12-17(23)3)20-15-30-22-9-6-5-8-19(22)24(20)18(13-25)14-26/h5-6,8-12,20-21,27H,4,7,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyJGBMDCJUWWCRTP-RTWAWAEBSA-N
MW451.62 g/mol
LogP4.97
Rot. Bonds6

About N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide

N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 102168469) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide
PubChem CID102168469
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC NameN-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide
SMILESCCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)[C@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H25N3O2S2/c1-4-7-21(27-31(28,29)23-11-10-16(2)12-17(23)3)20-15-30-22-9-6-5-8-19(22)24(20)18(13-25)14-26/h5-6,8-12,20-21,27H,4,7,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyJGBMDCJUWWCRTP-RTWAWAEBSA-N
XLogP4.97
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide (CID 102168469) is N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide is CCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)[C@H]1CSc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is JGBMDCJUWWCRTP-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-4-7-21(27-31(28,29)23-11-10-16(2)12-17(23)3)20-15-30-22-9-6-5-8-19(22)24(20)18(13-25)14-26/h5-6,8-12,20-21,27H,4,7,15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide?
N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 451.62 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]butyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 102168469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).