(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

C19H19N3O3S2 — CID 9190141

IUPAC(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC[C@@H]1C(=O)Nc2ccc(S(=O)(=O)NCCSCc3ccccc3C#N)cc21
InChIInChI=1S/C19H19N3O3S2/c1-13-17-10-16(6-7-18(17)22-19(13)23)27(24,25)21-8-9-26-12-15-5-3-2-4-14(15)11-20/h2-7,10,13,21H,8-9,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyOVWGARYRGWBDIG-ZDUSSCGKSA-N
MW401.51 g/mol
LogP2.83
Rot. Bonds7

About (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 9190141) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID9190141
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC[C@@H]1C(=O)Nc2ccc(S(=O)(=O)NCCSCc3ccccc3C#N)cc21
InChIInChI=1S/C19H19N3O3S2/c1-13-17-10-16(6-7-18(17)22-19(13)23)27(24,25)21-8-9-26-12-15-5-3-2-4-14(15)11-20/h2-7,10,13,21H,8-9,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyOVWGARYRGWBDIG-ZDUSSCGKSA-N
XLogP2.83
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 9190141) is (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is C[C@@H]1C(=O)Nc2ccc(S(=O)(=O)NCCSCc3ccccc3C#N)cc21.
What is the InChIKey of (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is OVWGARYRGWBDIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-13-17-10-16(6-7-18(17)22-19(13)23)27(24,25)21-8-9-26-12-15-5-3-2-4-14(15)11-20/h2-7,10,13,21H,8-9,12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 401.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 9190141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).