N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide

C13H13Cl2N3O3S — CID 170427475

IUPACN-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1ccc2c(OCC#N)cc(Cl)c(Cl)c21
InChIInChI=1S/C13H13Cl2N3O3S/c1-22(19,20)17-4-6-18-5-2-9-11(21-7-3-16)8-10(14)12(15)13(9)18/h2,5,8,17H,4,6-7H2,1H3
InChIKeyPBUBGOIFCLPPBY-UHFFFAOYSA-N
MW362.24 g/mol
LogP2.40
Rot. Bonds6

About N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide

N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide (PubChem CID 170427475) has the molecular formula C13H13Cl2N3O3S and a molecular weight of 362.24 g/mol. Its IUPAC name is N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide
PubChem CID170427475
Molecular FormulaC13H13Cl2N3O3S
Molecular Weight362.24 g/mol
Exact Mass361.01
IUPAC NameN-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1ccc2c(OCC#N)cc(Cl)c(Cl)c21
InChIInChI=1S/C13H13Cl2N3O3S/c1-22(19,20)17-4-6-18-5-2-9-11(21-7-3-16)8-10(14)12(15)13(9)18/h2,5,8,17H,4,6-7H2,1H3
InChIKeyPBUBGOIFCLPPBY-UHFFFAOYSA-N
XLogP2.40
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide (CID 170427475) is N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCn1ccc2c(OCC#N)cc(Cl)c(Cl)c21.
What is the InChIKey of N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide?
The InChIKey is PBUBGOIFCLPPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3S/c1-22(19,20)17-4-6-18-5-2-9-11(21-7-3-16)8-10(14)12(15)13(9)18/h2,5,8,17H,4,6-7H2,1H3.
What are the key properties of N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide?
N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide has a molecular weight of 362.24 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6,7-dichloro-4-(cyanomethoxy)indol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 170427475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).