5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C21H23N3O5S — CID 46776805

IUPAC5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)Oc2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-30(27,28)24-14-12-19(29-18-6-3-2-5-17(18)24)21(26)22-15-8-10-16(11-9-15)23-13-4-7-20(23)25/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,26)
InChIKeyXAVKHNXLSRMEEK-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.37
Rot. Bonds4

About 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 46776805) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID46776805
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)Oc2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-30(27,28)24-14-12-19(29-18-6-3-2-5-17(18)24)21(26)22-15-8-10-16(11-9-15)23-13-4-7-20(23)25/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,26)
InChIKeyXAVKHNXLSRMEEK-UHFFFAOYSA-N
XLogP2.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924866
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922128
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491568
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38106651
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 38096370

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 46776805) is 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)Oc2ccccc21.
What is the InChIKey of 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is XAVKHNXLSRMEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-30(27,28)24-14-12-19(29-18-6-3-2-5-17(18)24)21(26)22-15-8-10-16(11-9-15)23-13-4-7-20(23)25/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,26).
What are the key properties of 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 46776805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).