4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide

C16H26N2O3S2 — CID 86807764

IUPAC4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCCSC1(CNS(=O)(=O)c2ccc(N(C)C)cc2)CCOCC1
InChIInChI=1S/C16H26N2O3S2/c1-4-22-16(9-11-21-12-10-16)13-17-23(19,20)15-7-5-14(6-8-15)18(2)3/h5-8,17H,4,9-13H2,1-3H3
InChIKeySXXXRSOOBBEABZ-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.33
Rot. Bonds7

About 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide

4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 86807764) has the molecular formula C16H26N2O3S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID86807764
Molecular FormulaC16H26N2O3S2
Molecular Weight358.53 g/mol
Exact Mass358.14
IUPAC Name4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCCSC1(CNS(=O)(=O)c2ccc(N(C)C)cc2)CCOCC1
InChIInChI=1S/C16H26N2O3S2/c1-4-22-16(9-11-21-12-10-16)13-17-23(19,20)15-7-5-14(6-8-15)18(2)3/h5-8,17H,4,9-13H2,1-3H3
InChIKeySXXXRSOOBBEABZ-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90604736
N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 90604751
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
N-[(4-phenylsulfanyloxan-4-yl)methyl]naphthalene-2-sulfonamide
CID 90523303
4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 103743776
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-ethylbenzenesulfonamide
CID 7498227
N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115646609
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438563
4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
CID 3266790
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide (CID 86807764) is 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide is CCSC1(CNS(=O)(=O)c2ccc(N(C)C)cc2)CCOCC1.
What is the InChIKey of 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is SXXXRSOOBBEABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S2/c1-4-22-16(9-11-21-12-10-16)13-17-23(19,20)15-7-5-14(6-8-15)18(2)3/h5-8,17H,4,9-13H2,1-3H3.
What are the key properties of 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 358.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 86807764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).