N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide

C22H28N2O4S2 — CID 55871446

IUPACN,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C22H28N2O4S2/c1-5-23(6-2)30(26,27)20-11-12-21-17(15-20)13-14-24(21)22(25)16(3)29-19-9-7-18(28-4)8-10-19/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyPCUOTDOIVDQQQB-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.80
Rot. Bonds8

About N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide

N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 55871446) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID55871446
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC NameN,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C22H28N2O4S2/c1-5-23(6-2)30(26,27)20-11-12-21-17(15-20)13-14-24(21)22(25)16(3)29-19-9-7-18(28-4)8-10-19/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyPCUOTDOIVDQQQB-UHFFFAOYSA-N
XLogP3.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide (CID 55871446) is N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(C)Sc1ccc(OC)cc1.
What is the InChIKey of N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is PCUOTDOIVDQQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-5-23(6-2)30(26,27)20-11-12-21-17(15-20)13-14-24(21)22(25)16(3)29-19-9-7-18(28-4)8-10-19/h7-12,15-16H,5-6,13-14H2,1-4H3.
What are the key properties of N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide?
N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 448.61 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 55871446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).