2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide

C13H18ClN3O2S — CID 106335391

IUPAC2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H18ClN3O2S/c1-17(2)20(18,19)6-5-15-8-10-9-16-13-7-11(14)3-4-12(10)13/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyKKYNATUILQDLAJ-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.80
Rot. Bonds6

About 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide

2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335391) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335391
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H18ClN3O2S/c1-17(2)20(18,19)6-5-15-8-10-9-16-13-7-11(14)3-4-12(10)13/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyKKYNATUILQDLAJ-UHFFFAOYSA-N
XLogP1.80
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487350
N-[(6-chloro-1H-indol-3-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 78968570
N-[(6-chloro-1H-indol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 78974959
3-[(6-chloro-1H-indol-3-yl)methylamino]-2-methylpropan-1-ol
CID 78971605
N-[(6-chloro-1H-indol-3-yl)methyl]-2-methoxypropan-1-amine
CID 102695801
N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106425605
N-[(6-chloro-1H-indol-3-yl)methyl]-2-thiophen-2-ylethanamine
CID 78968564
2-[(6-chloro-1H-indol-3-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115590337
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylpentan-3-amine
CID 106328237
N-[(6-chloro-1H-indol-3-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940997
1-(6-chloro-1H-indol-3-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 106369834
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide (CID 106335391) is 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNCc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is KKYNATUILQDLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-17(2)20(18,19)6-5-15-8-10-9-16-13-7-11(14)3-4-12(10)13/h3-4,7,9,15-16H,5-6,8H2,1-2H3.
What are the key properties of 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 315.83 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).