N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide

C21H27N3O3S — CID 90490899

IUPACN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2cn(C)c3ccccc23)N(C)C)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-12-16(27-5)10-11-21(15)28(25,26)22-13-20(23(2)3)18-14-24(4)19-9-7-6-8-17(18)19/h6-12,14,20,22H,13H2,1-5H3
InChIKeyPJHRMFJEDOBEOF-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.08
Rot. Bonds7

About N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide

N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 90490899) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
PubChem CID90490899
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2cn(C)c3ccccc23)N(C)C)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-12-16(27-5)10-11-21(15)28(25,26)22-13-20(23(2)3)18-14-24(4)19-9-7-6-8-17(18)19/h6-12,14,20,22H,13H2,1-5H3
InChIKeyPJHRMFJEDOBEOF-UHFFFAOYSA-N
XLogP3.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 97414088
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90490882
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 90490919
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 55871022
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 90535201
methyl 4-[[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]sulfamoyl]benzoate
CID 71796934
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 90535155
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-fluorobenzenesulfonamide
CID 90490875
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 71780339
2,4-dimethoxy-N-[2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 113083949
N-(2-amino-2-phenylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 75386776
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 90490740

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide (CID 90490899) is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2cn(C)c3ccccc23)N(C)C)c(C)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is PJHRMFJEDOBEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-12-16(27-5)10-11-21(15)28(25,26)22-13-20(23(2)3)18-14-24(4)19-9-7-6-8-17(18)19/h6-12,14,20,22H,13H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide?
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 90490899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).