2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide

C20H22ClN3O4S2 — CID 25475643

IUPAC2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1
InChIInChI=1S/C20H22ClN3O4S2/c1-13(2)9-10-22-19(25)12-29-20-23-17-8-7-14(11-18(17)28-20)30(26,27)24-16-6-4-3-5-15(16)21/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyVQBANUIVBKKUJY-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.54
Rot. Bonds9

About 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide

2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 25475643) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID25475643
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC Name2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1
InChIInChI=1S/C20H22ClN3O4S2/c1-13(2)9-10-22-19(25)12-29-20-23-17-8-7-14(11-18(17)28-20)30(26,27)24-16-6-4-3-5-15(16)21/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyVQBANUIVBKKUJY-UHFFFAOYSA-N
XLogP4.54
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide (CID 25475643) is 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1.
What is the InChIKey of 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is VQBANUIVBKKUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-13(2)9-10-22-19(25)12-29-20-23-17-8-7-14(11-18(17)28-20)30(26,27)24-16-6-4-3-5-15(16)21/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 468.00 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 25475643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).