(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide

C23H29N3O4S — CID 92723757

IUPAC(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide
SMILESCc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-15(2)22(23(28)24-14-17-9-7-16(3)8-10-17)26-31(29,30)19-11-12-20-18(13-19)5-4-6-21(27)25-20/h7-13,15,22,26H,4-6,14H2,1-3H3,(H,24,28)(H,25,27)/t22-/m1/s1
InChIKeyKJDFBWHRHKCDQP-JOCHJYFZSA-N
MW443.57 g/mol
LogP2.89
Rot. Bonds7

About (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide

(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide (PubChem CID 92723757) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide
PubChem CID92723757
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide
SMILESCc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-15(2)22(23(28)24-14-17-9-7-16(3)8-10-17)26-31(29,30)19-11-12-20-18(13-19)5-4-6-21(27)25-20/h7-13,15,22,26H,4-6,14H2,1-3H3,(H,24,28)(H,25,27)/t22-/m1/s1
InChIKeyKJDFBWHRHKCDQP-JOCHJYFZSA-N
XLogP2.89
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92747044
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335909
N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92707486
N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92707489
N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
CID 46282286
methyl (2R)-3-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]butanoate
CID 41012958
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 24504052
(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 92662217
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-3-methylbutanamide
CID 5323111
N-[1-(2-methylphenyl)ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47029572
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20865834

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide?
The IUPAC name of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide (CID 92723757) is (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide.
What is the SMILES notation for (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide?
The canonical SMILES for (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide is Cc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc1.
What is the InChIKey of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide?
The InChIKey is KJDFBWHRHKCDQP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15(2)22(23(28)24-14-17-9-7-16(3)8-10-17)26-31(29,30)19-11-12-20-18(13-19)5-4-6-21(27)25-20/h7-13,15,22,26H,4-6,14H2,1-3H3,(H,24,28)(H,25,27)/t22-/m1/s1.
What are the key properties of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide?
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide has a molecular weight of 443.57 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide is sourced from PubChem (CID 92723757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).