2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol

C16H17NO3S — CID 81233664

IUPAC2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
SMILESO=S(=O)(c1ccccc1O)N1CCCCc2ccccc21
InChIInChI=1S/C16H17NO3S/c18-15-10-3-4-11-16(15)21(19,20)17-12-6-5-8-13-7-1-2-9-14(13)17/h1-4,7,9-11,18H,5-6,8,12H2
InChIKeyXMLLDNPMMXJBHH-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.92
Rot. Bonds2

About 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol

2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol (PubChem CID 81233664) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
PubChem CID81233664
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
SMILESO=S(=O)(c1ccccc1O)N1CCCCc2ccccc21
InChIInChI=1S/C16H17NO3S/c18-15-10-3-4-11-16(15)21(19,20)17-12-6-5-8-13-7-1-2-9-14(13)17/h1-4,7,9-11,18H,5-6,8,12H2
InChIKeyXMLLDNPMMXJBHH-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 3483007
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione
CID 127364685
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 86621011
1-(2-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-8-ol
CID 63214935
1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinoline
CID 15836554
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylsulfonyl)phenol
CID 81233802
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1H-pyrazol-5-amine
CID 60814697
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzenesulfonamide
CID 31064364
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate
CID 9160527

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol (CID 81233664) is 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol is O=S(=O)(c1ccccc1O)N1CCCCc2ccccc21.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol?
The InChIKey is XMLLDNPMMXJBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c18-15-10-3-4-11-16(15)21(19,20)17-12-6-5-8-13-7-1-2-9-14(13)17/h1-4,7,9-11,18H,5-6,8,12H2.
What are the key properties of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol?
2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol has a molecular weight of 303.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol is sourced from PubChem (CID 81233664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).