N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide

C20H27N5O5S — CID 162809083

IUPACN-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C20H27N5O5S/c26-14-17-19(27)18(24-9-11-25(12-10-24)20-21-7-4-8-22-20)16(30-17)13-23-31(28,29)15-5-2-1-3-6-15/h1-8,16-19,23,26-27H,9-14H2/t16-,17-,18-,19+/m0/s1
InChIKeyIMDFFYNGDPJISV-CADBVGFASA-N
MW449.53 g/mol
LogP-0.93
Rot. Bonds7

About N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide

N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 162809083) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID162809083
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C20H27N5O5S/c26-14-17-19(27)18(24-9-11-25(12-10-24)20-21-7-4-8-22-20)16(30-17)13-23-31(28,29)15-5-2-1-3-6-15/h1-8,16-19,23,26-27H,9-14H2/t16-,17-,18-,19+/m0/s1
InChIKeyIMDFFYNGDPJISV-CADBVGFASA-N
XLogP-0.93
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74577919
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162802704
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]furan-2-carboxamide
CID 28961586
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961865
4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 74578184
1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 74577922
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 28962111
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 146118642
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577786
N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 163076911
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide
CID 28961861
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (CID 162809083) is N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)c1ccccc1.
What is the InChIKey of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is IMDFFYNGDPJISV-CADBVGFASA-N. The full InChI is InChI=1S/C20H27N5O5S/c26-14-17-19(27)18(24-9-11-25(12-10-24)20-21-7-4-8-22-20)16(30-17)13-23-31(28,29)15-5-2-1-3-6-15/h1-8,16-19,23,26-27H,9-14H2/t16-,17-,18-,19+/m0/s1.
What are the key properties of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of -0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 162809083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).