7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C19H21ClN2O3S — CID 44573159

IUPAC7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2ccccc2Cl)C1
InChIInChI=1S/C19H21ClN2O3S/c20-18-3-1-2-4-19(18)25-16-12-22(13-16)26(23,24)17-6-5-14-7-9-21-10-8-15(14)11-17/h1-6,11,16,21H,7-10,12-13H2
InChIKeyXEGCYPFNZWBXQK-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.48
Rot. Bonds4

About 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 44573159) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID44573159
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2ccccc2Cl)C1
InChIInChI=1S/C19H21ClN2O3S/c20-18-3-1-2-4-19(18)25-16-12-22(13-16)26(23,24)17-6-5-14-7-9-21-10-8-15(14)11-17/h1-6,11,16,21H,7-10,12-13H2
InChIKeyXEGCYPFNZWBXQK-UHFFFAOYSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine with MolForge

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Related Compounds

7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 44573160
3-chloro-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]oxypyridine
CID 122256548
7-(4-chloroindol-1-yl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10155466
3-[(4-chlorophenyl)methoxy]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidine
CID 53008544
1-(2-chlorophenyl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 26945246
1-(4-bromo-3-chlorophenyl)sulfonyl-3-phenoxyazetidine
CID 134367190
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119270351
2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
CID 122252151
carbonic acid;4-(2-chlorophenoxy)piperidine
CID 23722971
(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764453
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
N-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]pyrimidin-2-amine
CID 121187641

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 44573159) is 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2ccccc2Cl)C1.
What is the InChIKey of 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is XEGCYPFNZWBXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c20-18-3-1-2-4-19(18)25-16-12-22(13-16)26(23,24)17-6-5-14-7-9-21-10-8-15(14)11-17/h1-6,11,16,21H,7-10,12-13H2.
What are the key properties of 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 392.91 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 44573159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).