5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C22H27N3O6S2 — CID 43922128

IUPAC5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C22H27N3O6S2/c1-32(27,28)25-16-13-21(31-20-8-4-3-7-19(20)25)22(26)23-17-9-11-18(12-10-17)33(29,30)24-14-5-2-6-15-24/h3-4,7-12,21H,2,5-6,13-16H2,1H3,(H,23,26)
InChIKeyZAMFMIDBWOHJDK-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.42
Rot. Bonds5

About 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43922128) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43922128
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC Name5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C22H27N3O6S2/c1-32(27,28)25-16-13-21(31-20-8-4-3-7-19(20)25)22(26)23-17-9-11-18(12-10-17)33(29,30)24-14-5-2-6-15-24/h3-4,7-12,21H,2,5-6,13-16H2,1H3,(H,23,26)
InChIKeyZAMFMIDBWOHJDK-UHFFFAOYSA-N
XLogP2.42
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681491
(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
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
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776805
(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491568
(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
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-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43922128) is 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21.
What is the InChIKey of 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is ZAMFMIDBWOHJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S2/c1-32(27,28)25-16-13-21(31-20-8-4-3-7-19(20)25)22(26)23-17-9-11-18(12-10-17)33(29,30)24-14-5-2-6-15-24/h3-4,7-12,21H,2,5-6,13-16H2,1H3,(H,23,26).
What are the key properties of 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43922128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).