N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C24H22N2O5S2 — CID 70819306

IUPACN-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2s1
InChIInChI=1S/C24H22N2O5S2/c1-29-19-9-4-2-7-17(19)23(24-25-18-8-3-5-10-22(18)32-24)26-33(27,28)16-11-12-20-21(15-16)31-14-6-13-30-20/h2-5,7-12,15,23,26H,6,13-14H2,1H3/t23-/m1/s1
InChIKeyQZLYZUIENHTSTG-HSZRJFAPSA-N
MW482.58 g/mol
LogP4.53
Rot. Bonds6

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

N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 70819306) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID70819306
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC NameN-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2s1
InChIInChI=1S/C24H22N2O5S2/c1-29-19-9-4-2-7-17(19)23(24-25-18-8-3-5-10-22(18)32-24)26-33(27,28)16-11-12-20-21(15-16)31-14-6-13-30-20/h2-5,7-12,15,23,26H,6,13-14H2,1H3/t23-/m1/s1
InChIKeyQZLYZUIENHTSTG-HSZRJFAPSA-N
XLogP4.53
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193255
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 158957574
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
N-[(S)-phenyl(quinolin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193251
N-[1,3-benzoxazol-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555617
N-[(S)-phenyl(thieno[2,3-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193241
N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193243
N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 123164663
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-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 35993606
N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818606

Frequently Asked Questions

What is the IUPAC name of N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 70819306) is N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is COc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2s1.
What is the InChIKey of N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is QZLYZUIENHTSTG-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-29-19-9-4-2-7-17(19)23(24-25-18-8-3-5-10-22(18)32-24)26-33(27,28)16-11-12-20-21(15-16)31-14-6-13-30-20/h2-5,7-12,15,23,26H,6,13-14H2,1H3/t23-/m1/s1.
What are the key properties of N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 482.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 70819306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).