4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide

C20H21ClN2O6S — CID 26070595

IUPAC4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21ClN2O6S/c21-16-4-2-14(12-19(16)30(25,26)23-6-10-27-11-7-23)20(24)22-15-3-5-17-18(13-15)29-9-1-8-28-17/h2-5,12-13H,1,6-11H2,(H,22,24)
InChIKeyWSGQUZKZDSNJQW-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.77
Rot. Bonds4

About 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide

4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 26070595) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID26070595
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21ClN2O6S/c21-16-4-2-14(12-19(16)30(25,26)23-6-10-27-11-7-23)20(24)22-15-3-5-17-18(13-15)29-9-1-8-28-17/h2-5,12-13H,1,6-11H2,(H,22,24)
InChIKeyWSGQUZKZDSNJQW-UHFFFAOYSA-N
XLogP2.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 2704617
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4-chloro-N-(2,3-dihydro-1H-inden-5-yl)-3-morpholin-4-ylsulfonylbenzamide
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4-chloro-N-[4-(difluoromethoxy)phenyl]-3-morpholin-4-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide (CID 26070595) is 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide is O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is WSGQUZKZDSNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c21-16-4-2-14(12-19(16)30(25,26)23-6-10-27-11-7-23)20(24)22-15-3-5-17-18(13-15)29-9-1-8-28-17/h2-5,12-13H,1,6-11H2,(H,22,24).
What are the key properties of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide?
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 452.92 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 26070595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).