4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

C17H19NO4S — CID 110870648

IUPAC4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCOc1ccc(S(=O)(=O)N2CCOc3ccccc3C2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-21-15-7-9-16(10-8-15)23(19,20)18-11-12-22-17-6-4-3-5-14(17)13-18/h3-10H,2,11-13H2,1H3
InChIKeyNIBMZXUXNFPIDF-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.67
Rot. Bonds4

About 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 110870648) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID110870648
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCOc1ccc(S(=O)(=O)N2CCOc3ccccc3C2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-21-15-7-9-16(10-8-15)23(19,20)18-11-12-22-17-6-4-3-5-14(17)13-18/h3-10H,2,11-13H2,1H3
InChIKeyNIBMZXUXNFPIDF-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxyphenyl)sulfonyl-1,3-oxazolidine
CID 110740101
N-ethyl-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
CID 71984719
4-(4-ethoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639260
4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 63666636
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
1-(2-chlorophenyl)sulfonyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2525429
2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 174519865
(2R,6R)-1-(4-ethoxyphenyl)sulfonyl-2,6-dimethylpiperidine
CID 40514291
(11bS)-2-(4-ethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709792
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 110870648) is 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is CCOc1ccc(S(=O)(=O)N2CCOc3ccccc3C2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NIBMZXUXNFPIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-21-15-7-9-16(10-8-15)23(19,20)18-11-12-22-17-6-4-3-5-14(17)13-18/h3-10H,2,11-13H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 333.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 110870648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).