3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide

C13H21N3O4S — CID 39667460

IUPAC3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C13H21N3O4S/c1-10-13(11(2)20-15-10)21(18,19)14-7-9-16-8-5-3-4-6-12(16)17/h14H,3-9H2,1-2H3
InChIKeyDQNXKMKHQDYXIO-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.97
Rot. Bonds5

About 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide (PubChem CID 39667460) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide
PubChem CID39667460
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C13H21N3O4S/c1-10-13(11(2)20-15-10)21(18,19)14-7-9-16-8-5-3-4-6-12(16)17/h14H,3-9H2,1-2H3
InChIKeyDQNXKMKHQDYXIO-UHFFFAOYSA-N
XLogP0.97
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1,2-oxazole-4-sulfonamide
CID 3765769
3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 39513622
3,5-dimethyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 122277623
3,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]-1,2-oxazole-4-sulfonamide
CID 55681869
3,5-dimethyl-N-[2-(6-oxopyridazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 45496984
5-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]thiophene-2-sulfonamide
CID 110722837
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 122278208
3,5-dimethyl-N-[2-(methylamino)ethyl]-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119972982
3,5-dimethyl-N-[2-(2-oxo-1-pyridinyl)ethyl]-1,2-oxazole-4-sulfonamide
CID 75512081
3,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 122564218
3,5-dimethyl-N-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 110717014
4-acetyl-N-[2-(2-oxoazepan-1-yl)ethyl]benzenesulfonamide
CID 39667448

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide (CID 39667460) is 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCN1CCCCCC1=O.
What is the InChIKey of 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
The InChIKey is DQNXKMKHQDYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10-13(11(2)20-15-10)21(18,19)14-7-9-16-8-5-3-4-6-12(16)17/h14H,3-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 315.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(2-oxoazepan-1-yl)ethyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 39667460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).