2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide

C19H27N3O6S2 — CID 146211204

IUPAC2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)NC3(C)COC3)cc2)C1
InChIInChI=1S/C19H27N3O6S2/c1-3-29(24,25)20-11-16-8-9-22(12-16)30(26,27)17-6-4-15(5-7-17)10-18(23)21-19(2)13-28-14-19/h3-7,16,20H,1,8-14H2,2H3,(H,21,23)/t16-/m1/s1
InChIKeyQTGJHCAPOHMDJT-MRXNPFEDSA-N
MW457.57 g/mol
LogP0.21
Rot. Bonds9

About 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide

2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide (PubChem CID 146211204) has the molecular formula C19H27N3O6S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
PubChem CID146211204
Molecular FormulaC19H27N3O6S2
Molecular Weight457.57 g/mol
Exact Mass457.13
IUPAC Name2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)NC3(C)COC3)cc2)C1
InChIInChI=1S/C19H27N3O6S2/c1-3-29(24,25)20-11-16-8-9-22(12-16)30(26,27)17-6-4-15(5-7-17)10-18(23)21-19(2)13-28-14-19/h3-7,16,20H,1,8-14H2,2H3,(H,21,23)/t16-/m1/s1
InChIKeyQTGJHCAPOHMDJT-MRXNPFEDSA-N
XLogP0.21
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 146211802
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 146211783
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
CID 146210755
2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
CID 146210794
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 146210965
1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide
CID 146210891
N-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211158
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 146210446
N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210908
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211053
N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 146211355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide?
The IUPAC name of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide (CID 146211204) is 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide.
What is the SMILES notation for 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide?
The canonical SMILES for 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)NC3(C)COC3)cc2)C1.
What is the InChIKey of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide?
The InChIKey is QTGJHCAPOHMDJT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N3O6S2/c1-3-29(24,25)20-11-16-8-9-22(12-16)30(26,27)17-6-4-15(5-7-17)10-18(23)21-19(2)13-28-14-19/h3-7,16,20H,1,8-14H2,2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide?
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide has a molecular weight of 457.57 g/mol, XLogP of 0.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide is sourced from PubChem (CID 146211204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).