N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide

C18H30N2O3S — CID 167970837

IUPACN-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCC2CCCOC2C(C)C)c1
InChIInChI=1S/C18H30N2O3S/c1-13(2)18-16(8-6-10-23-18)12-20-14(3)15-7-5-9-17(11-15)24(21,22)19-4/h5,7,9,11,13-14,16,18-20H,6,8,10,12H2,1-4H3
InChIKeyQAYXAYAJJJGGQG-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.70
Rot. Bonds7

About N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide

N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide (PubChem CID 167970837) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide
PubChem CID167970837
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC NameN-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCC2CCCOC2C(C)C)c1
InChIInChI=1S/C18H30N2O3S/c1-13(2)18-16(8-6-10-23-18)12-20-14(3)15-7-5-9-17(11-15)24(21,22)19-4/h5,7,9,11,13-14,16,18-20H,6,8,10,12H2,1-4H3
InChIKeyQAYXAYAJJJGGQG-UHFFFAOYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750
N-(cyclopentylmethyl)-3-[1-(ethylamino)ethyl]benzenesulfonamide
CID 43507135
N-(cyclopropylmethyl)-3-[1-(methylamino)ethyl]benzenesulfonamide
CID 43506800
N-methyl-3-[(1R)-1-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 95178243
3-[1-[(2-methoxyphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 56824144
3-[(1R)-1-[[(1S)-cyclohex-2-en-1-yl]amino]ethyl]-N-methylbenzenesulfonamide
CID 97102694
methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
CID 124615830
methyl (2R)-2-[[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
CID 124615833
N-[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]azetidine-1-carboxamide
CID 95189601
3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 95178250
3-(methylsulfamoyl)-N-(oxolan-2-ylmethyl)benzamide
CID 51160994
3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide
CID 97103929

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide (CID 167970837) is N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide is CNS(=O)(=O)c1cccc(C(C)NCC2CCCOC2C(C)C)c1.
What is the InChIKey of N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is QAYXAYAJJJGGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-13(2)18-16(8-6-10-23-18)12-20-14(3)15-7-5-9-17(11-15)24(21,22)19-4/h5,7,9,11,13-14,16,18-20H,6,8,10,12H2,1-4H3.
What are the key properties of N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide?
N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 354.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-[(2-propan-2-yloxan-3-yl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 167970837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).