N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide

C20H20ClN3O2S — CID 70563661

IUPACN-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide
SMILESCCC(C#N)(c1ccc(Cl)cc1)n1ccc2c(NS(=O)(=O)CC)cccc21
InChIInChI=1S/C20H20ClN3O2S/c1-3-20(14-22,15-8-10-16(21)11-9-15)24-13-12-17-18(6-5-7-19(17)24)23-27(25,26)4-2/h5-13,23H,3-4H2,1-2H3
InChIKeyCQEIYQVNJWLKSA-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.73
Rot. Bonds6

About N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide

N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide (PubChem CID 70563661) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide
PubChem CID70563661
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide
SMILESCCC(C#N)(c1ccc(Cl)cc1)n1ccc2c(NS(=O)(=O)CC)cccc21
InChIInChI=1S/C20H20ClN3O2S/c1-3-20(14-22,15-8-10-16(21)11-9-15)24-13-12-17-18(6-5-7-19(17)24)23-27(25,26)4-2/h5-13,23H,3-4H2,1-2H3
InChIKeyCQEIYQVNJWLKSA-UHFFFAOYSA-N
XLogP4.73
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide (CID 70563661) is N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide is CCC(C#N)(c1ccc(Cl)cc1)n1ccc2c(NS(=O)(=O)CC)cccc21.
What is the InChIKey of N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide?
The InChIKey is CQEIYQVNJWLKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-3-20(14-22,15-8-10-16(21)11-9-15)24-13-12-17-18(6-5-7-19(17)24)23-27(25,26)4-2/h5-13,23H,3-4H2,1-2H3.
What are the key properties of N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide?
N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide has a molecular weight of 401.92 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide is sourced from PubChem (CID 70563661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).