1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea

C13H18N4O5S — CID 125130737

IUPAC1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCN1C(=O)COc2ccc(NC(=O)NCCNS(C)(=O)=O)cc21
InChIInChI=1S/C13H18N4O5S/c1-17-10-7-9(3-4-11(10)22-8-12(17)18)16-13(19)14-5-6-15-23(2,20)21/h3-4,7,15H,5-6,8H2,1-2H3,(H2,14,16,19)
InChIKeyXODLHIUVCYUGGC-UHFFFAOYSA-N
MW342.38 g/mol
LogP-0.29
Rot. Bonds5

About 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea

1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea (PubChem CID 125130737) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
PubChem CID125130737
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCN1C(=O)COc2ccc(NC(=O)NCCNS(C)(=O)=O)cc21
InChIInChI=1S/C13H18N4O5S/c1-17-10-7-9(3-4-11(10)22-8-12(17)18)16-13(19)14-5-6-15-23(2,20)21/h3-4,7,15H,5-6,8H2,1-2H3,(H2,14,16,19)
InChIKeyXODLHIUVCYUGGC-UHFFFAOYSA-N
XLogP-0.29
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate
CID 84554050
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 126433139
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
N-(3,4-dimethylphenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770445
1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 118786049
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea (CID 125130737) is 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea is CN1C(=O)COc2ccc(NC(=O)NCCNS(C)(=O)=O)cc21.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The InChIKey is XODLHIUVCYUGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-17-10-7-9(3-4-11(10)22-8-12(17)18)16-13(19)14-5-6-15-23(2,20)21/h3-4,7,15H,5-6,8H2,1-2H3,(H2,14,16,19).
What are the key properties of 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea has a molecular weight of 342.38 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 125130737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).