(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine

C14H21NO3S — CID 124512282

IUPAC(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine
SMILESCCS(=O)(=O)c1ccc(N[C@H]2CCCOCC2)cc1
InChIInChI=1S/C14H21NO3S/c1-2-19(16,17)14-7-5-13(6-8-14)15-12-4-3-10-18-11-9-12/h5-8,12,15H,2-4,9-11H2,1H3/t12-/m0/s1
InChIKeyMTQHVNMEFZICNX-LBPRGKRZSA-N
MW283.39 g/mol
LogP2.46
Rot. Bonds4

About (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine

(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine (PubChem CID 124512282) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine.

Molecular Properties

Compound Name(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine
PubChem CID124512282
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine
SMILESCCS(=O)(=O)c1ccc(N[C@H]2CCCOCC2)cc1
InChIInChI=1S/C14H21NO3S/c1-2-19(16,17)14-7-5-13(6-8-14)15-12-4-3-10-18-11-9-12/h5-8,12,15H,2-4,9-11H2,1H3/t12-/m0/s1
InChIKeyMTQHVNMEFZICNX-LBPRGKRZSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylsulfonylphenyl)oxepan-4-amine
CID 65082034
N-(4-ethylsulfonylphenyl)oxan-4-amine
CID 43610393
N-ethyl-4-(oxan-4-ylamino)benzenesulfonamide
CID 43610408
N-(4-propylsulfonylphenyl)oxolan-3-amine
CID 80712945
N-(4-ethoxyphenyl)oxepan-4-amine
CID 65076928
N-(4-ethylcyclohexyl)-4-ethylsulfonylaniline
CID 43689650
N-(4-pentylphenyl)oxepan-4-amine
CID 65076671
4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine
CID 65081872
4-ethylsulfonyl-N-(3-methylcyclobutyl)aniline
CID 113467284
1-ethyl-N-(4-ethylsulfonylphenyl)piperidin-3-amine
CID 61170389
3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 63042415
2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide
CID 65077103

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine?
The IUPAC name of (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine (CID 124512282) is (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine.
What is the SMILES notation for (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine?
The canonical SMILES for (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine is CCS(=O)(=O)c1ccc(N[C@H]2CCCOCC2)cc1.
What is the InChIKey of (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine?
The InChIKey is MTQHVNMEFZICNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-19(16,17)14-7-5-13(6-8-14)15-12-4-3-10-18-11-9-12/h5-8,12,15H,2-4,9-11H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine?
(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine has a molecular weight of 283.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine is sourced from PubChem (CID 124512282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).