5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide

C18H22N2O4S2 — CID 40956099

IUPAC5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)s1
InChIInChI=1S/C18H22N2O4S2/c1-5-13-7-9-16(25-13)26(22,23)19-12-6-8-14-15(10-12)24-11-18(2,3)17(21)20(14)4/h6-10,19H,5,11H2,1-4H3
InChIKeySGGPRBCQYZCXMQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.49
Rot. Bonds4

About 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide

5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide (PubChem CID 40956099) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
PubChem CID40956099
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)s1
InChIInChI=1S/C18H22N2O4S2/c1-5-13-7-9-16(25-13)26(22,23)19-12-6-8-14-15(10-12)24-11-18(2,3)17(21)20(14)4/h6-10,19H,5,11H2,1-4H3
InChIKeySGGPRBCQYZCXMQ-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956101
2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956168
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3,4-dimethylbenzenesulfonamide
CID 40956337
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956221
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841
5-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 40958503
N-(3,4-dimethylphenyl)-5-ethylthiophene-2-sulfonamide
CID 47308966
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 40956523
N-(4-amino-3-methylphenyl)-5-ethylthiophene-2-sulfonamide
CID 54984022
5-ethyl-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)thiophene-2-sulfonamide
CID 110721865
1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956375
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide
CID 40956834

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide (CID 40956099) is 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)s1.
What is the InChIKey of 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
The InChIKey is SGGPRBCQYZCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-5-13-7-9-16(25-13)26(22,23)19-12-6-8-14-15(10-12)24-11-18(2,3)17(21)20(14)4/h6-10,19H,5,11H2,1-4H3.
What are the key properties of 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide?
5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide has a molecular weight of 394.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 40956099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).