N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide

C19H27N3O5S — CID 46258690

IUPACN-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCCCCC3)ccc21
InChIInChI=1S/C19H27N3O5S/c1-22-16-10-9-15(13-17(16)27-19(22)24)28(25,26)20-12-11-18(23)21-14-7-5-3-2-4-6-8-14/h9-10,13-14,20H,2-8,11-12H2,1H3,(H,21,23)
InChIKeyBEVPPTWZGKWRPL-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.03
Rot. Bonds6

About N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide

N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide (PubChem CID 46258690) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
PubChem CID46258690
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC NameN-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCCCCC3)ccc21
InChIInChI=1S/C19H27N3O5S/c1-22-16-10-9-15(13-17(16)27-19(22)24)28(25,26)20-12-11-18(23)21-14-7-5-3-2-4-6-8-14/h9-10,13-14,20H,2-8,11-12H2,1H3,(H,21,23)
InChIKeyBEVPPTWZGKWRPL-UHFFFAOYSA-N
XLogP2.03
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
The IUPAC name of N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide (CID 46258690) is N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide.
What is the SMILES notation for N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
The canonical SMILES for N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCCCCC3)ccc21.
What is the InChIKey of N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
The InChIKey is BEVPPTWZGKWRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-22-16-10-9-15(13-17(16)27-19(22)24)28(25,26)20-12-11-18(23)21-14-7-5-3-2-4-6-8-14/h9-10,13-14,20H,2-8,11-12H2,1H3,(H,21,23).
What are the key properties of N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide has a molecular weight of 409.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide is sourced from PubChem (CID 46258690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).