N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C23H20N2O5S — CID 66555617

IUPACN-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NC(c1ccccc1)c1nc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H20N2O5S/c26-31(27,17-11-12-20-21(15-17)29-14-6-13-28-20)25-22(16-7-2-1-3-8-16)23-24-18-9-4-5-10-19(18)30-23/h1-5,7-12,15,22,25H,6,13-14H2
InChIKeyYCKKLWLBXBLFJL-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.06
Rot. Bonds5

About N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 66555617) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID66555617
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC NameN-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NC(c1ccccc1)c1nc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H20N2O5S/c26-31(27,17-11-12-20-21(15-17)29-14-6-13-28-20)25-22(16-7-2-1-3-8-16)23-24-18-9-4-5-10-19(18)30-23/h1-5,7-12,15,22,25H,6,13-14H2
InChIKeyYCKKLWLBXBLFJL-UHFFFAOYSA-N
XLogP4.06
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-phenyl(quinolin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193251
N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(S)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 157114807
N-[(R)-1-benzofuran-2-yl-(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818678
N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818606
N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193255
N-[(S)-phenyl(thieno[2,3-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193241
N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159559322
N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 160921799
N-[(R)-(6-amino-2-pyridinyl)-(1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90195516
N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86720595
N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90195501
1,3-benzoxazol-2-ylmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 39813555

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 66555617) is N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NC(c1ccccc1)c1nc2ccccc2o1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is YCKKLWLBXBLFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-31(27,17-11-12-20-21(15-17)29-14-6-13-28-20)25-22(16-7-2-1-3-8-16)23-24-18-9-4-5-10-19(18)30-23/h1-5,7-12,15,22,25H,6,13-14H2.
What are the key properties of N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 436.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 66555617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).