(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C17H25NO4S — CID 97270559

IUPAC(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCC(C)CS(=O)(=O)CCNC(=O)[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H25NO4S/c1-13(2)12-23(20,21)10-8-18-17(19)15-7-9-22-16-6-4-3-5-14(16)11-15/h3-6,13,15H,7-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyNMSXNTLLADONBL-HNNXBMFYSA-N
MW339.46 g/mol
LogP1.81
Rot. Bonds6

About (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97270559) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97270559
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCC(C)CS(=O)(=O)CCNC(=O)[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H25NO4S/c1-13(2)12-23(20,21)10-8-18-17(19)15-7-9-22-16-6-4-3-5-14(16)11-15/h3-6,13,15H,7-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyNMSXNTLLADONBL-HNNXBMFYSA-N
XLogP1.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72865183
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95644954
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72868502
(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97275205
(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 136696860
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72867642

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97270559) is (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is CC(C)CS(=O)(=O)CCNC(=O)[C@H]1CCOc2ccccc2C1.
What is the InChIKey of (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is NMSXNTLLADONBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13(2)12-23(20,21)10-8-18-17(19)15-7-9-22-16-6-4-3-5-14(16)11-15/h3-6,13,15H,7-12H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97270559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).