N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide

C22H28N2O7S3 — CID 91013271

IUPACN-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide
SMILESCOCCOC(NS(=O)(=O)c1sc(C)cc1-c1ccc(CS(C)(=O)=O)cc1)c1noc(C)c1C
InChIInChI=1S/C22H28N2O7S3/c1-14-12-19(18-8-6-17(7-9-18)13-33(5,25)26)22(32-14)34(27,28)24-21(30-11-10-29-4)20-15(2)16(3)31-23-20/h6-9,12,21,24H,10-11,13H2,1-5H3
InChIKeySHJPDHOTSNNXPJ-UHFFFAOYSA-N
MW528.67 g/mol
LogP3.51
Rot. Bonds11

About N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide

N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 91013271) has the molecular formula C22H28N2O7S3 and a molecular weight of 528.67 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide
PubChem CID91013271
Molecular FormulaC22H28N2O7S3
Molecular Weight528.67 g/mol
Exact Mass528.11
IUPAC NameN-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide
SMILESCOCCOC(NS(=O)(=O)c1sc(C)cc1-c1ccc(CS(C)(=O)=O)cc1)c1noc(C)c1C
InChIInChI=1S/C22H28N2O7S3/c1-14-12-19(18-8-6-17(7-9-18)13-33(5,25)26)22(32-14)34(27,28)24-21(30-11-10-29-4)20-15(2)16(3)31-23-20/h6-9,12,21,24H,10-11,13H2,1-5H3
InChIKeySHJPDHOTSNNXPJ-UHFFFAOYSA-N
XLogP3.51
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide (CID 91013271) is N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide is COCCOC(NS(=O)(=O)c1sc(C)cc1-c1ccc(CS(C)(=O)=O)cc1)c1noc(C)c1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is SHJPDHOTSNNXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S3/c1-14-12-19(18-8-6-17(7-9-18)13-33(5,25)26)22(32-14)34(27,28)24-21(30-11-10-29-4)20-15(2)16(3)31-23-20/h6-9,12,21,24H,10-11,13H2,1-5H3.
What are the key properties of N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide?
N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 528.67 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxy)methyl]-5-methyl-3-[4-(methylsulfonylmethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 91013271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).