N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide

C25H31N3O3S — CID 145103017

IUPACN-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide
SMILESCCc1ccc(N(CC2COC2)S(=O)c2ccc3nn(CC4CCOCC4)cc3c2)cc1
InChIInChI=1S/C25H31N3O3S/c1-2-19-3-5-23(6-4-19)28(15-21-17-31-18-21)32(29)24-7-8-25-22(13-24)16-27(26-25)14-20-9-11-30-12-10-20/h3-8,13,16,20-21H,2,9-12,14-15,17-18H2,1H3
InChIKeyOGDARFOPPMUDMF-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.20
Rot. Bonds8

About N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide

N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide (PubChem CID 145103017) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide
PubChem CID145103017
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide
SMILESCCc1ccc(N(CC2COC2)S(=O)c2ccc3nn(CC4CCOCC4)cc3c2)cc1
InChIInChI=1S/C25H31N3O3S/c1-2-19-3-5-23(6-4-19)28(15-21-17-31-18-21)32(29)24-7-8-25-22(13-24)16-27(26-25)14-20-9-11-30-12-10-20/h3-8,13,16,20-21H,2,9-12,14-15,17-18H2,1H3
InChIKeyOGDARFOPPMUDMF-UHFFFAOYSA-N
XLogP4.20
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-N,2-bis(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121427115
N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]indazole-5-sulfonamide
CID 121427187
N-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121427227
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
CID 143203873
3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133534
N-(2-fluoro-6-methylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121427103
N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]indazole-5-sulfonamide
CID 162575909
6-methoxy-2-(oxolan-3-ylmethyl)indazole-5-carboxylic acid
CID 163284367
N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide
CID 143021986
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
CID 67227127
N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine
CID 62553806
5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
CID 155331232

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide?
The IUPAC name of N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide (CID 145103017) is N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide is CCc1ccc(N(CC2COC2)S(=O)c2ccc3nn(CC4CCOCC4)cc3c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide?
The InChIKey is OGDARFOPPMUDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-2-19-3-5-23(6-4-19)28(15-21-17-31-18-21)32(29)24-7-8-25-22(13-24)16-27(26-25)14-20-9-11-30-12-10-20/h3-8,13,16,20-21H,2,9-12,14-15,17-18H2,1H3.
What are the key properties of N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide?
N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide has a molecular weight of 453.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(oxan-4-ylmethyl)-N-(oxetan-3-ylmethyl)indazole-5-sulfinamide is sourced from PubChem (CID 145103017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).