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

C19H21ClN2O3S — CID 44573160

IUPAC7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C19H21ClN2O3S/c20-16-2-1-3-17(11-16)25-18-12-22(13-18)26(23,24)19-5-4-14-6-8-21-9-7-15(14)10-19/h1-5,10-11,18,21H,6-9,12-13H2
InChIKeyJNHCCBWKEWPLHB-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.48
Rot. Bonds4

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

7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 44573160) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID44573160
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C19H21ClN2O3S/c20-16-2-1-3-17(11-16)25-18-12-22(13-18)26(23,24)19-5-4-14-6-8-21-9-7-15(14)10-19/h1-5,10-11,18,21H,6-9,12-13H2
InChIKeyJNHCCBWKEWPLHB-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-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine with MolForge

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Related Compounds

7-[3-(2-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 44573159
1-(benzenesulfonyl)-4-(3-chlorophenoxy)piperidine
CID 110358894
3-[(4-chlorophenyl)methoxy]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidine
CID 53008544
1-(4-bromo-3-chlorophenyl)sulfonyl-3-phenoxyazetidine
CID 134367190
4-(3-chlorophenoxy)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidine
CID 110358899
[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone
CID 125167614
2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
CID 122252151
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
7-(4-chloroindol-1-yl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10155466
3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 128998759
4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155758

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 44573160) is 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2cccc(Cl)c2)C1.
What is the InChIKey of 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is JNHCCBWKEWPLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c20-16-2-1-3-17(11-16)25-18-12-22(13-18)26(23,24)19-5-4-14-6-8-21-9-7-15(14)10-19/h1-5,10-11,18,21H,6-9,12-13H2.
What are the key properties of 7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[3-(3-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-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 44573160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).