N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide

C16H25N3O4S — CID 87839237

IUPACN-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide
SMILESCCCCC(NCc1ccc2c(c1)NC(=O)C(C)O2)NS(C)(=O)=O
InChIInChI=1S/C16H25N3O4S/c1-4-5-6-15(19-24(3,21)22)17-10-12-7-8-14-13(9-12)18-16(20)11(2)23-14/h7-9,11,15,17,19H,4-6,10H2,1-3H3,(H,18,20)
InChIKeyOEWTWRKTSAIBPG-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.56
Rot. Bonds8

About N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide

N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide (PubChem CID 87839237) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide
PubChem CID87839237
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide
SMILESCCCCC(NCc1ccc2c(c1)NC(=O)C(C)O2)NS(C)(=O)=O
InChIInChI=1S/C16H25N3O4S/c1-4-5-6-15(19-24(3,21)22)17-10-12-7-8-14-13(9-12)18-16(20)11(2)23-14/h7-9,11,15,17,19H,4-6,10H2,1-3H3,(H,18,20)
InChIKeyOEWTWRKTSAIBPG-UHFFFAOYSA-N
XLogP1.56
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide?
The IUPAC name of N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide (CID 87839237) is N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide.
What is the SMILES notation for N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide?
The canonical SMILES for N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide is CCCCC(NCc1ccc2c(c1)NC(=O)C(C)O2)NS(C)(=O)=O.
What is the InChIKey of N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide?
The InChIKey is OEWTWRKTSAIBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-4-5-6-15(19-24(3,21)22)17-10-12-7-8-14-13(9-12)18-16(20)11(2)23-14/h7-9,11,15,17,19H,4-6,10H2,1-3H3,(H,18,20).
What are the key properties of N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide?
N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pentyl]methanesulfonamide is sourced from PubChem (CID 87839237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).