(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C14H20N2O4S — CID 62989138

IUPAC(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(N)cc(S(C)(=O)=O)c2)CCCO1
InChIInChI=1S/C14H20N2O4S/c1-10-9-16(4-3-5-20-10)14(17)11-6-12(15)8-13(7-11)21(2,18)19/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyPIBYJUGCTWTZNL-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.92
Rot. Bonds2

About (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62989138) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62989138
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(N)cc(S(C)(=O)=O)c2)CCCO1
InChIInChI=1S/C14H20N2O4S/c1-10-9-16(4-3-5-20-10)14(17)11-6-12(15)8-13(7-11)21(2,18)19/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyPIBYJUGCTWTZNL-UHFFFAOYSA-N
XLogP0.92
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone
CID 63623305
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 124606077
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62986686
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119771955
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
(2-amino-5-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55154457
(5-amino-2-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987911
(3,5-dimethoxyphenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 51710349
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62989138) is (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2cc(N)cc(S(C)(=O)=O)c2)CCCO1.
What is the InChIKey of (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is PIBYJUGCTWTZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-9-16(4-3-5-20-10)14(17)11-6-12(15)8-13(7-11)21(2,18)19/h6-8,10H,3-5,9,15H2,1-2H3.
What are the key properties of (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 312.39 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62989138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).