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

C19H20ClNO3S — CID 126837848

IUPAC(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C19H20ClNO3S/c1-13-6-8-16(25(2,23)24)12-17(13)19(22)21-10-4-3-5-14-11-15(20)7-9-18(14)21/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyXIKCVCRTIRVOQD-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.04
Rot. Bonds2

About (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone (PubChem CID 126837848) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
PubChem CID126837848
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C19H20ClNO3S/c1-13-6-8-16(25(2,23)24)12-17(13)19(22)21-10-4-3-5-14-11-15(20)7-9-18(14)21/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyXIKCVCRTIRVOQD-UHFFFAOYSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-iodophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874081
N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
CID 55872397
(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-(2-methylsulfonylphenyl)methanone
CID 86929717
[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10498917
N,N-diethyl-3-(6-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-4-methylbenzenesulfonamide
CID 55614517
1-(2,5-dimethylbenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435480
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
CID 55873184
2-(2,5-dichlorophenyl)sulfanyl-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55873557
1-(4-chlorobenzoyl)-N-(4-chloro-2-methylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248022
(2-methylquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60530096
(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872666
[2-(4-chlorophenyl)azetidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 126812922

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
The IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone (CID 126837848) is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone.
What is the SMILES notation for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
The canonical SMILES for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCc2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
The InChIKey is XIKCVCRTIRVOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-13-6-8-16(25(2,23)24)12-17(13)19(22)21-10-4-3-5-14-11-15(20)7-9-18(14)21/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone has a molecular weight of 377.89 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone is sourced from PubChem (CID 126837848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).