1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine

C17H18ClNO3S — CID 86621011

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCCc2ccccc21
InChIInChI=1S/C17H18ClNO3S/c1-22-16-10-9-14(18)12-17(16)23(20,21)19-11-5-4-7-13-6-2-3-8-15(13)19/h2-3,6,8-10,12H,4-5,7,11H2,1H3
InChIKeyOLEWZOYWVZRJML-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.88
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine

1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 86621011) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID86621011
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCCc2ccccc21
InChIInChI=1S/C17H18ClNO3S/c1-22-16-10-9-14(18)12-17(16)23(20,21)19-11-5-4-7-13-6-2-3-8-15(13)19/h2-3,6,8-10,12H,4-5,7,11H2,1H3
InChIKeyOLEWZOYWVZRJML-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1,6-benzoxazocine
CID 141181124
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroquinoxaline
CID 46382919
1-(5-bromo-2-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 3779020
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296286
(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768692
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 974280
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine (CID 86621011) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine is COc1ccc(Cl)cc1S(=O)(=O)N1CCCCc2ccccc21.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is OLEWZOYWVZRJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-22-16-10-9-14(18)12-17(16)23(20,21)19-11-5-4-7-13-6-2-3-8-15(13)19/h2-3,6,8-10,12H,4-5,7,11H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 351.86 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 86621011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).