N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide

C16H26N2O3S — CID 90607179

IUPACN-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN(C)C)C2CCOCC2)cc1
InChIInChI=1S/C16H26N2O3S/c1-14-4-6-16(7-5-14)22(19,20)18(11-10-17(2)3)15-8-12-21-13-9-15/h4-7,15H,8-13H2,1-3H3
InChIKeyPKUZPBCLPYPQEG-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.73
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 90607179) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID90607179
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN(C)C)C2CCOCC2)cc1
InChIInChI=1S/C16H26N2O3S/c1-14-4-6-16(7-5-14)22(19,20)18(11-10-17(2)3)15-8-12-21-13-9-15/h4-7,15H,8-13H2,1-3H3
InChIKeyPKUZPBCLPYPQEG-UHFFFAOYSA-N
XLogP1.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-N-(oxan-4-yl)ethenesulfonamide
CID 90607235
N-[2-(dimethylamino)ethyl]-2-methoxy-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 90607203
3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide
CID 90607213
N-(2-aminoethyl)-N-cyclopentyl-4-methylbenzenesulfonamide
CID 63765049
N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 75376052
4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
CID 71549300
3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90554887
N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158476
methyl 4-[2-morpholin-4-ylethyl(oxan-4-yl)sulfamoyl]benzoate
CID 90607533
N-(oxan-4-yl)-4-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90554922
2-[cycloheptyl-(4-methylphenyl)sulfonylamino]acetate
CID 2095447
N-[4-[(4-methylphenyl)sulfonyl-(oxan-4-yl)amino]phenyl]acetamide
CID 113095248

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 90607179) is N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCN(C)C)C2CCOCC2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is PKUZPBCLPYPQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-14-4-6-16(7-5-14)22(19,20)18(11-10-17(2)3)15-8-12-21-13-9-15/h4-7,15H,8-13H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 326.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 90607179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).