N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide

C20H21ClN2O5S2 — CID 23445289

IUPACN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide
SMILESCc1cc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CO
InChIInChI=1S/C20H21ClN2O5S2/c1-10-7-11(2)15(9-24)12(3)14(10)8-16(25)19-17(5-6-29-19)30(26,27)23-20-18(21)13(4)22-28-20/h5-7,23-24H,8-9H2,1-4H3
InChIKeyWKFOQTSFGHGQMW-UHFFFAOYSA-N
MW468.98 g/mol
LogP4.34
Rot. Bonds7

About N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide (PubChem CID 23445289) has the molecular formula C20H21ClN2O5S2 and a molecular weight of 468.98 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide
PubChem CID23445289
Molecular FormulaC20H21ClN2O5S2
Molecular Weight468.98 g/mol
Exact Mass468.06
IUPAC NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide
SMILESCc1cc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CO
InChIInChI=1S/C20H21ClN2O5S2/c1-10-7-11(2)15(9-24)12(3)14(10)8-16(25)19-17(5-6-29-19)30(26,27)23-20-18(21)13(4)22-28-20/h5-7,23-24H,8-9H2,1-4H3
InChIKeyWKFOQTSFGHGQMW-UHFFFAOYSA-N
XLogP4.34
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide (CID 23445289) is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide is Cc1cc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CO.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide?
The InChIKey is WKFOQTSFGHGQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S2/c1-10-7-11(2)15(9-24)12(3)14(10)8-16(25)19-17(5-6-29-19)30(26,27)23-20-18(21)13(4)22-28-20/h5-7,23-24H,8-9H2,1-4H3.
What are the key properties of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide?
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide has a molecular weight of 468.98 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-[3-(hydroxymethyl)-2,4,6-trimethylphenyl]acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 23445289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).