(2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide

C16H24N2O3S — CID 100686059

IUPAC(2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide
SMILESC[C@H](C(=O)N(C)C)S(=O)(=O)N1CCC[C@H](C)c2ccccc21
InChIInChI=1S/C16H24N2O3S/c1-12-8-7-11-18(15-10-6-5-9-14(12)15)22(20,21)13(2)16(19)17(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3/t12-,13+/m0/s1
InChIKeyUEXPNDBYLSXRJQ-QWHCGFSZSA-N
MW324.45 g/mol
LogP2.20
Rot. Bonds3

About (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide

(2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide (PubChem CID 100686059) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide
PubChem CID100686059
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide
SMILESC[C@H](C(=O)N(C)C)S(=O)(=O)N1CCC[C@H](C)c2ccccc21
InChIInChI=1S/C16H24N2O3S/c1-12-8-7-11-18(15-10-6-5-9-14(12)15)22(20,21)13(2)16(19)17(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3/t12-,13+/m0/s1
InChIKeyUEXPNDBYLSXRJQ-QWHCGFSZSA-N
XLogP2.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide with MolForge

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Related Compounds

methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate
CID 114337510
N-methyl-1-propan-2-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335951
N,N-dimethyl-2-[4-(2-phenylethyl)piperidin-1-yl]sulfonylpropanamide
CID 86819902
2-methoxy-1-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 75504724
1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136551723
(2R)-N,N-dimethyl-2-[(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]propanamide
CID 124623677
(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 75504716
(2R)-2-[4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 30740688
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 71106683
5-[[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]thiophene-3-carboxylic acid
CID 95594259
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide?
The IUPAC name of (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide (CID 100686059) is (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide.
What is the SMILES notation for (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide?
The canonical SMILES for (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide is C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCC[C@H](C)c2ccccc21.
What is the InChIKey of (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide?
The InChIKey is UEXPNDBYLSXRJQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-8-7-11-18(15-10-6-5-9-14(12)15)22(20,21)13(2)16(19)17(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide?
(2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide has a molecular weight of 324.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide is sourced from PubChem (CID 100686059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).