N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

C28H35F2N3O7S3 — CID 146212011

IUPACN-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccc(C(C)(F)F)cc2)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C28H35F2N3O7S3/c1-3-42(37,38)31-20-24-5-4-14-33(24)43(39,40)25-12-8-22(9-13-25)26(27(34)32-15-17-41(35,36)18-16-32)19-21-6-10-23(11-7-21)28(2,29)30/h3,6-13,24,26,31H,1,4-5,14-20H2,2H3/t24-,26?/m1/s1
InChIKeyUKOWKTSINYMVQW-RMVMEJTISA-N
MW659.80 g/mol
LogP2.60
Rot. Bonds11

About N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (PubChem CID 146212011) has the molecular formula C28H35F2N3O7S3 and a molecular weight of 659.80 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
PubChem CID146212011
Molecular FormulaC28H35F2N3O7S3
Molecular Weight659.80 g/mol
Exact Mass659.16
IUPAC NameN-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccc(C(C)(F)F)cc2)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C28H35F2N3O7S3/c1-3-42(37,38)31-20-24-5-4-14-33(24)43(39,40)25-12-8-22(9-13-25)26(27(34)32-15-17-41(35,36)18-16-32)19-21-6-10-23(11-7-21)28(2,29)30/h3,6-13,24,26,31H,1,4-5,14-20H2,2H3/t24-,26?/m1/s1
InChIKeyUKOWKTSINYMVQW-RMVMEJTISA-N
XLogP2.60
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.80
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211934
N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211098
2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 146211410
N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide
CID 146210515
N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212037
(E)-N-[[(2R)-1-[4-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 146210663
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210697
5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146198676
N-benzyl-2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
CID 146211339
N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
CID 146211323
N-methyl-1-[1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 115316524
2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210877

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (CID 146212011) is N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccc(C(C)(F)F)cc2)C(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
The InChIKey is UKOWKTSINYMVQW-RMVMEJTISA-N. The full InChI is InChI=1S/C28H35F2N3O7S3/c1-3-42(37,38)31-20-24-5-4-14-33(24)43(39,40)25-12-8-22(9-13-25)26(27(34)32-15-17-41(35,36)18-16-32)19-21-6-10-23(11-7-21)28(2,29)30/h3,6-13,24,26,31H,1,4-5,14-20H2,2H3/t24-,26?/m1/s1.
What are the key properties of N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide has a molecular weight of 659.80 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146212011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).