N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide

C12H16NO3PS2 — CID 20776994

IUPACN-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide
SMILESCN(CP(C)(C)=O)S(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C12H16NO3PS2/c1-13(9-17(2,3)14)19(15,16)12-8-10-6-4-5-7-11(10)18-12/h4-8H,9H2,1-3H3
InChIKeyXMHNWYHZZGUBKN-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.10
Rot. Bonds4

About N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide

N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 20776994) has the molecular formula C12H16NO3PS2 and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide
PubChem CID20776994
Molecular FormulaC12H16NO3PS2
Molecular Weight317.37 g/mol
Exact Mass317.03
IUPAC NameN-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide
SMILESCN(CP(C)(C)=O)S(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C12H16NO3PS2/c1-13(9-17(2,3)14)19(15,16)12-8-10-6-4-5-7-11(10)18-12/h4-8H,9H2,1-3H3
InChIKeyXMHNWYHZZGUBKN-UHFFFAOYSA-N
XLogP3.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide (CID 20776994) is N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide is CN(CP(C)(C)=O)S(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is XMHNWYHZZGUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3PS2/c1-13(9-17(2,3)14)19(15,16)12-8-10-6-4-5-7-11(10)18-12/h4-8H,9H2,1-3H3.
What are the key properties of N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide?
N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 317.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylphosphorylmethyl)-N-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 20776994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).