N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide

C20H27N3O4S2 — CID 66583119

IUPACN-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)C(C)C
InChIInChI=1S/C20H27N3O4S2/c1-15(2)23(16(3)24)14-18-13-21(29(26,27)20-5-4-12-28-20)10-11-22(18)17-6-8-19(25)9-7-17/h4-9,12,15,18,25H,10-11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyZDLTYWWAFFKVPY-GOSISDBHSA-N
MW437.59 g/mol
LogP2.59
Rot. Bonds6

About N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide

N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 66583119) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide
PubChem CID66583119
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC NameN-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)C(C)C
InChIInChI=1S/C20H27N3O4S2/c1-15(2)23(16(3)24)14-18-13-21(29(26,27)20-5-4-12-28-20)10-11-22(18)17-6-8-19(25)9-7-17/h4-9,12,15,18,25H,10-11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyZDLTYWWAFFKVPY-GOSISDBHSA-N
XLogP2.59
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
CID 66584769
4-[(2R)-2-(2-methylpropyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582678
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 66583118
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide
CID 159772786
(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66583031
4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582683
4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol
CID 87058766
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
CID 70659629
(2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582381
N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 66583177
2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide
CID 162132865

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide (CID 66583119) is N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide is CC(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)C(C)C.
What is the InChIKey of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is ZDLTYWWAFFKVPY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-15(2)23(16(3)24)14-18-13-21(29(26,27)20-5-4-12-28-20)10-11-22(18)17-6-8-19(25)9-7-17/h4-9,12,15,18,25H,10-11,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide?
N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 437.59 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 66583119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).