1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide

C22H25N3O3S2 — CID 55759920

IUPAC1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)20-9-10-21-19(13-20)11-12-25(21)22(26)16-29-15-18-7-5-17(14-23)6-8-18/h5-10,13H,3-4,11-12,15-16H2,1-2H3
InChIKeyJEFYKHKHLUUWTN-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.41
Rot. Bonds8

About 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide

1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 55759920) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
PubChem CID55759920
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)20-9-10-21-19(13-20)11-12-25(21)22(26)16-29-15-18-7-5-17(14-23)6-8-18/h5-10,13H,3-4,11-12,15-16H2,1-2H3
InChIKeyJEFYKHKHLUUWTN-UHFFFAOYSA-N
XLogP3.41
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-1-[4-(ethylsulfanylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 52696465
1-[2-(4-bromophenyl)acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765097
N,N-diethyl-1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55543108
N,N-diethyl-1-(2-pyrrolidin-2-ylacetyl)-2,3-dihydroindole-5-sulfonamide
CID 119696154
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690
N,N-diethyl-1-[2-(4-fluorophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 26765658
N,N-diethyl-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55438614
1-(2-cyclopentyloxyacetyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 47046893
1-(4-amino-3-methoxybutanoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 120587533
5-(diethylsulfamoyl)-N-propyl-2,3-dihydroindole-1-carboxamide
CID 53059052
N,N-diethyl-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55633412
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide (CID 55759920) is 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSCc1ccc(C#N)cc1.
What is the InChIKey of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is JEFYKHKHLUUWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-24(4-2)30(27,28)20-9-10-21-19(13-20)11-12-25(21)22(26)16-29-15-18-7-5-17(14-23)6-8-18/h5-10,13H,3-4,11-12,15-16H2,1-2H3.
What are the key properties of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide?
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 443.59 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 55759920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).