N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C27H33F3N4O6S2 — CID 146210908

IUPACN-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)N(CC(=O)N(C)C)Cc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C27H33F3N4O6S2/c1-4-41(37,38)31-16-22-13-14-34(18-22)42(39,40)24-11-7-20(8-12-24)15-25(35)33(19-26(36)32(2)3)17-21-5-9-23(10-6-21)27(28,29)30/h4-12,22,31H,1,13-19H2,2-3H3/t22-/m1/s1
InChIKeyFHPFZKUAMHXPID-JOCHJYFZSA-N
MW630.71 g/mol
LogP2.44
Rot. Bonds12

About N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 146210908) has the molecular formula C27H33F3N4O6S2 and a molecular weight of 630.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID146210908
Molecular FormulaC27H33F3N4O6S2
Molecular Weight630.71 g/mol
Exact Mass630.18
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)N(CC(=O)N(C)C)Cc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C27H33F3N4O6S2/c1-4-41(37,38)31-16-22-13-14-34(18-22)42(39,40)24-11-7-20(8-12-24)15-25(35)33(19-26(36)32(2)3)17-21-5-9-23(10-6-21)27(28,29)30/h4-12,22,31H,1,13-19H2,2-3H3/t22-/m1/s1
InChIKeyFHPFZKUAMHXPID-JOCHJYFZSA-N
XLogP2.44
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211053
N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146211301
N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146210442
N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146211307
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211192
N-[2-(dimethylamino)ethyl]-2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 146211802
4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 146211343
N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 146211355
1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide
CID 146210891
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
CID 146211204
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 146211783

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 146210908) is N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)N(CC(=O)N(C)C)Cc3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is FHPFZKUAMHXPID-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33F3N4O6S2/c1-4-41(37,38)31-16-22-13-14-34(18-22)42(39,40)24-11-7-20(8-12-24)15-25(35)33(19-26(36)32(2)3)17-21-5-9-23(10-6-21)27(28,29)30/h4-12,22,31H,1,13-19H2,2-3H3/t22-/m1/s1.
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 630.71 g/mol, XLogP of 2.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 146210908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).