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

C23H31N3O6S — CID 162802704

IUPACN-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN([C@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O6S/c1-31-19-10-6-5-9-18(19)25-11-13-26(14-12-25)22-20(32-21(16-27)23(22)28)15-24-33(29,30)17-7-3-2-4-8-17/h2-10,20-24,27-28H,11-16H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKeyVBVRBADQKMSULO-KAOXLYBCSA-N
MW477.58 g/mol
LogP0.28
Rot. Bonds8

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

N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 162802704) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID162802704
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN([C@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O6S/c1-31-19-10-6-5-9-18(19)25-11-13-26(14-12-25)22-20(32-21(16-27)23(22)28)15-24-33(29,30)17-7-3-2-4-8-17/h2-10,20-24,27-28H,11-16H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKeyVBVRBADQKMSULO-KAOXLYBCSA-N
XLogP0.28
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 74578184
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 162809083
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide
CID 28961954
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118812
5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol
CID 74578196
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 146118642
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 28962111
1-(3-chlorophenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 74578190
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961865
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74577919
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-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (CID 162802704) is N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is COc1ccccc1N1CCN([C@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is VBVRBADQKMSULO-KAOXLYBCSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-31-19-10-6-5-9-18(19)25-11-13-26(14-12-25)22-20(32-21(16-27)23(22)28)15-24-33(29,30)17-7-3-2-4-8-17/h2-10,20-24,27-28H,11-16H2,1H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 477.58 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 162802704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).