(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C19H21NO3S — CID 75504716

IUPAC(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)c2ccccc21
InChIInChI=1S/C19H21NO3S/c1-14-7-6-12-20(18-11-4-3-10-17(14)18)19(21)15-8-5-9-16(13-15)24(2,22)23/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeyGTDSZSJBXQBVHM-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.63
Rot. Bonds2

About (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 75504716) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID75504716
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)c2ccccc21
InChIInChI=1S/C19H21NO3S/c1-14-7-6-12-20(18-11-4-3-10-17(14)18)19(21)15-8-5-9-16(13-15)24(2,22)23/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeyGTDSZSJBXQBVHM-UHFFFAOYSA-N
XLogP3.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4R)-4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methanesulfonamide
CID 95580409
N-[3-(4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]acetamide
CID 110746231
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
(4-aminophenyl)-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19607756
(3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 60530666
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-phenylmethanone
CID 114335708
N,N-diethyl-1-(3-methylsulfonylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435425
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
3-(3-methylpiperidine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109065600
[(2R)-2,4-dimethylpiperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 97094162

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 75504716) is (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is CC1CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)c2ccccc21.
What is the InChIKey of (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is GTDSZSJBXQBVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-7-6-12-20(18-11-4-3-10-17(14)18)19(21)15-8-5-9-16(13-15)24(2,22)23/h3-5,8-11,13-14H,6-7,12H2,1-2H3.
What are the key properties of (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 75504716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).