N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide

C20H26N2O5S2 — CID 97086808

IUPACN-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
SMILESC[C@@H](O)C[C@@H]1CCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-15(23)13-17-5-3-11-22(17)19(24)14-27-18-9-7-16(8-10-18)21(2)29(25,26)20-6-4-12-28-20/h4,6-10,12,15,17,23H,3,5,11,13-14H2,1-2H3/t15-,17+/m1/s1
InChIKeyVJQLMTWIDHYBCW-WBVHZDCISA-N
MW438.57 g/mol
LogP2.71
Rot. Bonds8

About N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide

N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide (PubChem CID 97086808) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
PubChem CID97086808
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
SMILESC[C@@H](O)C[C@@H]1CCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-15(23)13-17-5-3-11-22(17)19(24)14-27-18-9-7-16(8-10-18)21(2)29(25,26)20-6-4-12-28-20/h4,6-10,12,15,17,23H,3,5,11,13-14H2,1-2H3/t15-,17+/m1/s1
InChIKeyVJQLMTWIDHYBCW-WBVHZDCISA-N
XLogP2.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[4-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethoxy]phenyl]thiophene-2-sulfonamide
CID 55764371
ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate
CID 55733643
N-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
CID 112788312
N-methyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiophene-2-sulfonamide
CID 2380780
N-methyl-N-[4-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy]phenyl]thiophene-2-sulfonamide
CID 55330191
N-methyl-N-[4-[2-(4-methylidenepiperidin-1-yl)-2-oxoethoxy]phenyl]thiophene-2-sulfonamide
CID 56537916
methyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 42982225
N-(2-methylpropyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 26057857
2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35358917
3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 30138427
N-[(2S)-1-aminopropan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 120506152
N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 66260767

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide (CID 97086808) is N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide is C[C@@H](O)C[C@@H]1CCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is VJQLMTWIDHYBCW-WBVHZDCISA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-15(23)13-17-5-3-11-22(17)19(24)14-27-18-9-7-16(8-10-18)21(2)29(25,26)20-6-4-12-28-20/h4,6-10,12,15,17,23H,3,5,11,13-14H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide?
N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 438.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 97086808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).