(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C22H28N2O5S — CID 94021328

IUPAC(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H28N2O5S/c1-3-28-19-12-6-4-9-17(19)10-8-15-23-22(25)21-14-16-24(30(2,26)27)18-11-5-7-13-20(18)29-21/h4-7,9,11-13,21H,3,8,10,14-16H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyRDRQIDKDNUYQHT-NRFANRHFSA-N
MW432.54 g/mol
LogP2.75
Rot. Bonds8

About (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 94021328) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID94021328
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H28N2O5S/c1-3-28-19-12-6-4-9-17(19)10-8-15-23-22(25)21-14-16-24(30(2,26)27)18-11-5-7-13-20(18)29-21/h4-7,9,11-13,21H,3,8,10,14-16H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyRDRQIDKDNUYQHT-NRFANRHFSA-N
XLogP2.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765205
(2S)-N-[3-(4-fluorophenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020485
(2R)-N-(2-ethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490689
(2R)-7-chloro-N-[(2-ethoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94023917
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
N-[3-(4-ethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765148
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922996
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 94021328) is (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CCOc1ccccc1CCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is RDRQIDKDNUYQHT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-28-19-12-6-4-9-17(19)10-8-15-23-22(25)21-14-16-24(30(2,26)27)18-11-5-7-13-20(18)29-21/h4-7,9,11-13,21H,3,8,10,14-16H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 94021328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).