2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide

C22H22N6O5S — CID 177233441

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide
SMILESCn1cc(S(=O)(=O)Nc2ccc3[nH]nc(NC(=O)Cc4ccc5c(c4)OCCCO5)c3c2)cn1
InChIInChI=1S/C22H22N6O5S/c1-28-13-16(12-23-28)34(30,31)27-15-4-5-18-17(11-15)22(26-25-18)24-21(29)10-14-3-6-19-20(9-14)33-8-2-7-32-19/h3-6,9,11-13,27H,2,7-8,10H2,1H3,(H2,24,25,26,29)
InChIKeyIAPUYWNBGGDUJS-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.44
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide (PubChem CID 177233441) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide
PubChem CID177233441
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide
SMILESCn1cc(S(=O)(=O)Nc2ccc3[nH]nc(NC(=O)Cc4ccc5c(c4)OCCCO5)c3c2)cn1
InChIInChI=1S/C22H22N6O5S/c1-28-13-16(12-23-28)34(30,31)27-15-4-5-18-17(11-15)22(26-25-18)24-21(29)10-14-3-6-19-20(9-14)33-8-2-7-32-19/h3-6,9,11-13,27H,2,7-8,10H2,1H3,(H2,24,25,26,29)
InChIKeyIAPUYWNBGGDUJS-UHFFFAOYSA-N
XLogP2.44
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(pyridin-3-ylsulfonylamino)-1H-indazol-3-yl]acetamide
CID 177233074
[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-5-yl]carbamic acid
CID 177233031
N-(5-chloro-1H-indazol-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 177233091
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(oxolan-3-ylsulfonylamino)-1H-indazol-3-yl]acetamide
CID 177233438
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide
CID 177233021
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylpyrazol-4-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 177233466
N-(5-cyclopropyl-1H-indazol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 177233134
benzyl N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-5-yl]carbamate
CID 177233354
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[3-(dimethylamino)phenyl]-1H-indazol-3-yl]acetamide
CID 177233153
2-(1,3-benzodioxol-5-yl)-N-[5-(diethylamino)-1H-indazol-3-yl]acetamide
CID 142656167
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide
CID 177232998
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylbenzimidazol-2-yl)-1H-indazol-3-yl]acetamide
CID 177233186

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide (CID 177233441) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide is Cn1cc(S(=O)(=O)Nc2ccc3[nH]nc(NC(=O)Cc4ccc5c(c4)OCCCO5)c3c2)cn1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide?
The InChIKey is IAPUYWNBGGDUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-28-13-16(12-23-28)34(30,31)27-15-4-5-18-17(11-15)22(26-25-18)24-21(29)10-14-3-6-19-20(9-14)33-8-2-7-32-19/h3-6,9,11-13,27H,2,7-8,10H2,1H3,(H2,24,25,26,29).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide has a molecular weight of 482.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide is sourced from PubChem (CID 177233441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).