N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide

C15H23NO4S — CID 110292787

IUPACN-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(CO)CCOCC2)cc1C
InChIInChI=1S/C15H23NO4S/c1-12-3-4-14(9-13(12)2)21(18,19)16-10-15(11-17)5-7-20-8-6-15/h3-4,9,16-17H,5-8,10-11H2,1-2H3
InChIKeyYVQBQNZPERTQQU-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.37
Rot. Bonds5

About N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide

N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 110292787) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
PubChem CID110292787
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(CO)CCOCC2)cc1C
InChIInChI=1S/C15H23NO4S/c1-12-3-4-14(9-13(12)2)21(18,19)16-10-15(11-17)5-7-20-8-6-15/h3-4,9,16-17H,5-8,10-11H2,1-2H3
InChIKeyYVQBQNZPERTQQU-UHFFFAOYSA-N
XLogP1.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450138
N-[[1-(aminomethyl)cyclopentyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 115365882
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291935
4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110292799
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
3,4-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 110712399
1-acetyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 110292834
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 118470166
3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 118470498

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide (CID 110292787) is N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(CO)CCOCC2)cc1C.
What is the InChIKey of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is YVQBQNZPERTQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-3-4-14(9-13(12)2)21(18,19)16-10-15(11-17)5-7-20-8-6-15/h3-4,9,16-17H,5-8,10-11H2,1-2H3.
What are the key properties of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide?
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110292787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).