5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one

C30H30N4O5S — CID 130305770

IUPAC5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](Cc3ccccc3)[C@@H](n3nc(Cc4cc(=O)[nH]o4)c4ccccc43)C2)cc1
InChIInChI=1S/C30H30N4O5S/c1-2-38-23-12-14-25(15-13-23)40(36,37)33-19-22(16-21-8-4-3-5-9-21)29(20-33)34-28-11-7-6-10-26(28)27(31-34)17-24-18-30(35)32-39-24/h3-15,18,22,29H,2,16-17,19-20H2,1H3,(H,32,35)/t22-,29+/m1/s1
InChIKeyZHAYUVSRCCYLKF-MNNSJKJDSA-N
MW558.66 g/mol
LogP4.41
Rot. Bonds9

About 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one

5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one (PubChem CID 130305770) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one
PubChem CID130305770
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Name5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](Cc3ccccc3)[C@@H](n3nc(Cc4cc(=O)[nH]o4)c4ccccc43)C2)cc1
InChIInChI=1S/C30H30N4O5S/c1-2-38-23-12-14-25(15-13-23)40(36,37)33-19-22(16-21-8-4-3-5-9-21)29(20-33)34-28-11-7-6-10-26(28)27(31-34)17-24-18-30(35)32-39-24/h3-15,18,22,29H,2,16-17,19-20H2,1H3,(H,32,35)/t22-,29+/m1/s1
InChIKeyZHAYUVSRCCYLKF-MNNSJKJDSA-N
XLogP4.41
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one
CID 138403338
2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305457
2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305612
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid
CID 90274103
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155734
2-benzyl-4-(4-ethoxyphenyl)sulfonyl-5-methylmorpholine
CID 110644106
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855
2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444504

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one (CID 130305770) is 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one is CCOc1ccc(S(=O)(=O)N2C[C@@H](Cc3ccccc3)[C@@H](n3nc(Cc4cc(=O)[nH]o4)c4ccccc43)C2)cc1.
What is the InChIKey of 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one?
The InChIKey is ZHAYUVSRCCYLKF-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-2-38-23-12-14-25(15-13-23)40(36,37)33-19-22(16-21-8-4-3-5-9-21)29(20-33)34-28-11-7-6-10-26(28)27(31-34)17-24-18-30(35)32-39-24/h3-15,18,22,29H,2,16-17,19-20H2,1H3,(H,32,35)/t22-,29+/m1/s1.
What are the key properties of 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one?
5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one has a molecular weight of 558.66 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3R,4R)-4-benzyl-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2-oxazol-3-one is sourced from PubChem (CID 130305770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).