N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C16H15N3O4S — CID 24653999

IUPACN-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1cccc2cn[nH]c12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15N3O4S/c20-24(21,19-13-4-1-3-11-10-17-18-16(11)13)12-5-6-14-15(9-12)23-8-2-7-22-14/h1,3-6,9-10,19H,2,7-8H2,(H,17,18)
InChIKeyNOTCAVNRJCYQFO-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.53
Rot. Bonds3

About N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 24653999) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID24653999
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1cccc2cn[nH]c12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15N3O4S/c20-24(21,19-13-4-1-3-11-10-17-18-16(11)13)12-5-6-14-15(9-12)23-8-2-7-22-14/h1,3-6,9-10,19H,2,7-8H2,(H,17,18)
InChIKeyNOTCAVNRJCYQFO-UHFFFAOYSA-N
XLogP2.53
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-indazol-7-yl)benzenesulfonamide
CID 24653975
3-chloro-4-fluoro-N-(1H-indazol-7-yl)benzenesulfonamide
CID 4165476
3,4-diethoxy-N-(1H-indazol-7-yl)benzenesulfonamide
CID 24654006
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
N-(2,3-dichlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1090608
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-7-amine
CID 43731054
N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122304201
N-[3-(naphthalen-1-ylamino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398648
N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43520660
N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148581
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8841812

Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 24653999) is N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(Nc1cccc2cn[nH]c12)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is NOTCAVNRJCYQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-24(21,19-13-4-1-3-11-10-17-18-16(11)13)12-5-6-14-15(9-12)23-8-2-7-22-14/h1,3-6,9-10,19H,2,7-8H2,(H,17,18).
What are the key properties of N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 345.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 24653999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).