3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C14H23NO4S — CID 81068454

IUPAC3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCc1c(CO)cccc1S(=O)(=O)N(C)CCOC(C)C
InChIInChI=1S/C14H23NO4S/c1-11(2)19-9-8-15(4)20(17,18)14-7-5-6-13(10-16)12(14)3/h5-7,11,16H,8-10H2,1-4H3
InChIKeyLFDYEPCAACLPBT-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.53
Rot. Bonds7

About 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide

3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 81068454) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID81068454
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCc1c(CO)cccc1S(=O)(=O)N(C)CCOC(C)C
InChIInChI=1S/C14H23NO4S/c1-11(2)19-9-8-15(4)20(17,18)14-7-5-6-13(10-16)12(14)3/h5-7,11,16H,8-10H2,1-4H3
InChIKeyLFDYEPCAACLPBT-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 81068454) is 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is Cc1c(CO)cccc1S(=O)(=O)N(C)CCOC(C)C.
What is the InChIKey of 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is LFDYEPCAACLPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-11(2)19-9-8-15(4)20(17,18)14-7-5-6-13(10-16)12(14)3/h5-7,11,16H,8-10H2,1-4H3.
What are the key properties of 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 81068454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).