4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide

C14H20N2O4S — CID 124606077

IUPAC4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCO[C@H](C)C1
InChIInChI=1S/C14H20N2O4S/c1-10-4-5-12(21(15,18)19)8-13(10)14(17)16-6-3-7-20-11(2)9-16/h4-5,8,11H,3,6-7,9H2,1-2H3,(H2,15,18,19)/t11-/m1/s1
InChIKeyIKLNENLIJXNFIN-LLVKDONJSA-N
MW312.39 g/mol
LogP0.89
Rot. Bonds2

About 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide

4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide (PubChem CID 124606077) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
PubChem CID124606077
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCO[C@H](C)C1
InChIInChI=1S/C14H20N2O4S/c1-10-4-5-12(21(15,18)19)8-13(10)14(17)16-6-3-7-20-11(2)9-16/h4-5,8,11H,3,6-7,9H2,1-2H3,(H2,15,18,19)/t11-/m1/s1
InChIKeyIKLNENLIJXNFIN-LLVKDONJSA-N
XLogP0.89
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
N,4-dimethyl-3-[(2S)-2-methylmorpholine-4-carbonyl]benzenesulfonamide
CID 94538564
(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62986686
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
(3-hydroxy-2-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 82829577
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
(2-methyl-5-methylsulfanylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42942154
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
2-(2-methylmorpholin-4-yl)-5-sulfamoylbenzoic acid
CID 43322690

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide (CID 124606077) is 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCO[C@H](C)C1.
What is the InChIKey of 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
The InChIKey is IKLNENLIJXNFIN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-4-5-12(21(15,18)19)8-13(10)14(17)16-6-3-7-20-11(2)9-16/h4-5,8,11H,3,6-7,9H2,1-2H3,(H2,15,18,19)/t11-/m1/s1.
What are the key properties of 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 124606077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).