N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

C21H24N4O2S — CID 155343068

IUPACN-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@@H]2CCCc3ccccc32)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H24N4O2S/c1-22-28(26,27)16-10-11-20(18(12-16)21-13-25(2)14-23-21)24-19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-14,19,22,24H,5,7,9H2,1-2H3/t19-/m1/s1
InChIKeyHTTKDNOOXIBBFW-LJQANCHMSA-N
MW396.52 g/mol
LogP3.48
Rot. Bonds5

About N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide (PubChem CID 155343068) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
PubChem CID155343068
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@@H]2CCCc3ccccc32)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H24N4O2S/c1-22-28(26,27)16-10-11-20(18(12-16)21-13-25(2)14-23-21)24-19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-14,19,22,24H,5,7,9H2,1-2H3/t19-/m1/s1
InChIKeyHTTKDNOOXIBBFW-LJQANCHMSA-N
XLogP3.48
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylethyl]amino]benzenesulfonamide
CID 155342787
N-methyl-3-(1-methylimidazol-4-yl)-4-[(4-methylphenyl)methyl]benzenesulfonamide
CID 163534192
N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 9282816
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(methylsulfamoyl)benzoate
CID 2605704
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
N-(2-methyl-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43719937
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8777909
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
CID 158234105
N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 4650012
3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 82789255
N-methyl-5-(1-methylimidazol-4-yl)-6-(1-phenylethylamino)pyridine-3-sulfonamide
CID 155342974

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide (CID 155343068) is N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N[C@@H]2CCCc3ccccc32)c(-c2cn(C)cn2)c1.
What is the InChIKey of N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The InChIKey is HTTKDNOOXIBBFW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-22-28(26,27)16-10-11-20(18(12-16)21-13-25(2)14-23-21)24-19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-14,19,22,24H,5,7,9H2,1-2H3/t19-/m1/s1.
What are the key properties of N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide has a molecular weight of 396.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155343068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).