2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

C21H33N3O4S — CID 59230888

IUPAC2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)n1c(=O)oc2cc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C21H33N3O4S/c1-14(2)24-18-11-10-17(12-19(18)28-20(24)25)22-13-15-6-8-16(9-7-15)23-29(26,27)21(3,4)5/h10-12,14-16,22-23H,6-9,13H2,1-5H3
InChIKeyIIFYSGNGFDGPGF-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.86
Rot. Bonds6

About 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 59230888) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID59230888
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)n1c(=O)oc2cc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C21H33N3O4S/c1-14(2)24-18-11-10-17(12-19(18)28-20(24)25)22-13-15-6-8-16(9-7-15)23-29(26,27)21(3,4)5/h10-12,14-16,22-23H,6-9,13H2,1-5H3
InChIKeyIIFYSGNGFDGPGF-UHFFFAOYSA-N
XLogP3.86
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (CID 59230888) is 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)n1c(=O)oc2cc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)ccc21.
What is the InChIKey of 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is IIFYSGNGFDGPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-14(2)24-18-11-10-17(12-19(18)28-20(24)25)22-13-15-6-8-16(9-7-15)23-29(26,27)21(3,4)5/h10-12,14-16,22-23H,6-9,13H2,1-5H3.
What are the key properties of 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 423.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 59230888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).