N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

C22H26N4O5S3 — CID 66583118

IUPACN-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccnc1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1
InChIInChI=1S/C22H26N4O5S3/c1-33(28,29)25(15-18-4-2-10-23-14-18)17-20-16-24(34(30,31)22-5-3-13-32-22)11-12-26(20)19-6-8-21(27)9-7-19/h2-10,13-14,20,27H,11-12,15-17H2,1H3/t20-/m1/s1
InChIKeyRDAYBXHKSYZIPP-HXUWFJFHSA-N
MW522.67 g/mol
LogP2.19
Rot. Bonds8

About N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 66583118) has the molecular formula C22H26N4O5S3 and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID66583118
Molecular FormulaC22H26N4O5S3
Molecular Weight522.67 g/mol
Exact Mass522.11
IUPAC NameN-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccnc1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1
InChIInChI=1S/C22H26N4O5S3/c1-33(28,29)25(15-18-4-2-10-23-14-18)17-20-16-24(34(30,31)22-5-3-13-32-22)11-12-26(20)19-6-8-21(27)9-7-19/h2-10,13-14,20,27H,11-12,15-17H2,1H3/t20-/m1/s1
InChIKeyRDAYBXHKSYZIPP-HXUWFJFHSA-N
XLogP2.19
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide
CID 66583119
4-[(2R)-2-(2-methylpropyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582678
N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide
CID 66582654
N-(pyridin-3-ylmethyl)-N-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 87058628
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
N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide
CID 158826849
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-phenylmethanesulfonamide
CID 159772786
(2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582381
4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582683
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
(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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 66583118) is N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1cccnc1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1.
What is the InChIKey of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is RDAYBXHKSYZIPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O5S3/c1-33(28,29)25(15-18-4-2-10-23-14-18)17-20-16-24(34(30,31)22-5-3-13-32-22)11-12-26(20)19-6-8-21(27)9-7-19/h2-10,13-14,20,27H,11-12,15-17H2,1H3/t20-/m1/s1.
What are the key properties of N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 522.67 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 66583118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).