N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide

C16H23N3O4S — CID 91778611

IUPACN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H]2[C@@H](N)[C@H]3CCO[C@H]32)S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N3O4S/c1-10-3-5-11(6-4-10)19(24(2,21)22)9-13(20)18-15-14(17)12-7-8-23-16(12)15/h3-6,12,14-16H,7-9,17H2,1-2H3,(H,18,20)/t12-,14+,15-,16-/m1/s1
InChIKeyMALNGZRXOGYZFV-SLBVQIDZSA-N
MW353.44 g/mol
LogP-0.01
Rot. Bonds5

About N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide

N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 91778611) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
PubChem CID91778611
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H]2[C@@H](N)[C@H]3CCO[C@H]32)S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N3O4S/c1-10-3-5-11(6-4-10)19(24(2,21)22)9-13(20)18-15-14(17)12-7-8-23-16(12)15/h3-6,12,14-16H,7-9,17H2,1-2H3,(H,18,20)/t12-,14+,15-,16-/m1/s1
InChIKeyMALNGZRXOGYZFV-SLBVQIDZSA-N
XLogP-0.01
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide with MolForge

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Related Compounds

2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133266803
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 124834503
2-(4-methyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 91832960
N-cyclopropyl-2-[4-(diethylamino)-N-methylsulfonylanilino]acetamide
CID 113156212
2-(4-acetamido-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 113155819
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-(1-methoxycyclobutyl)acetamide
CID 103557335
N-(2-methylbutan-2-yl)-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 30218239
N-butan-2-yl-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 3800769
2-(4-methyl-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 989313
N-cycloheptyl-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 113155209
N-(4-methylphenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30258077
2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3252615

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide (CID 91778611) is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide is Cc1ccc(N(CC(=O)N[C@@H]2[C@@H](N)[C@H]3CCO[C@H]32)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is MALNGZRXOGYZFV-SLBVQIDZSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-10-3-5-11(6-4-10)19(24(2,21)22)9-13(20)18-15-14(17)12-7-8-23-16(12)15/h3-6,12,14-16H,7-9,17H2,1-2H3,(H,18,20)/t12-,14+,15-,16-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 353.44 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 91778611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).