N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide

C23H25N5O5S — CID 170149960

IUPACN-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide
SMILESCCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4ncc5c4CNC5)cc(OC)c23)c1
InChIInChI=1S/C23H25N5O5S/c1-4-14-5-6-18(31-2)21(9-14)34(29,30)27-23-22-19(32-3)7-15(8-20(22)33-26-23)13-28-17-12-24-10-16(17)11-25-28/h5-9,11,24H,4,10,12-13H2,1-3H3,(H,26,27)
InChIKeyUZDISHHPFBTIPB-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.06
Rot. Bonds8

About N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide

N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide (PubChem CID 170149960) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide
PubChem CID170149960
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC NameN-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide
SMILESCCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4ncc5c4CNC5)cc(OC)c23)c1
InChIInChI=1S/C23H25N5O5S/c1-4-14-5-6-18(31-2)21(9-14)34(29,30)27-23-22-19(32-3)7-15(8-20(22)33-26-23)13-28-17-12-24-10-16(17)11-25-28/h5-9,11,24H,4,10,12-13H2,1-3H3,(H,26,27)
InChIKeyUZDISHHPFBTIPB-UHFFFAOYSA-N
XLogP3.06
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide with MolForge

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Related Compounds

tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148719
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 169078831
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
CID 172528014
N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide
CID 169078811
5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170545830
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
N-[4-methoxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]-2-(3-oxo-3-piperazin-1-ylpropoxy)benzenesulfonamide
CID 169079247
5-ethyl-2-methoxy-N-[5-(1-methylpyrazol-4-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146289029
N-(6-ethoxy-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide
CID 146288847
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172527992

Frequently Asked Questions

What is the IUPAC name of N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide?
The IUPAC name of N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide (CID 170149960) is N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide is CCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4ncc5c4CNC5)cc(OC)c23)c1.
What is the InChIKey of N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide?
The InChIKey is UZDISHHPFBTIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-4-14-5-6-18(31-2)21(9-14)34(29,30)27-23-22-19(32-3)7-15(8-20(22)33-26-23)13-28-17-12-24-10-16(17)11-25-28/h5-9,11,24H,4,10,12-13H2,1-3H3,(H,26,27).
What are the key properties of N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide?
N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide has a molecular weight of 483.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide is sourced from PubChem (CID 170149960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).