4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide

C23H28ClN3O6S — CID 162809921

IUPAC4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=C(C[C@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O6S/c24-16-6-8-18(9-7-16)34(31,32)25-15-20-23(30)22(29)19(33-20)14-21(28)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9,19-20,22-23,25,29-30H,10-15H2/t19-,20-,22+,23-/m1/s1
InChIKeyVIHYBAPGKJBNHS-YXPKMTABSA-N
MW510.01 g/mol
LogP0.85
Rot. Bonds7

About 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide

4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 162809921) has the molecular formula C23H28ClN3O6S and a molecular weight of 510.01 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID162809921
Molecular FormulaC23H28ClN3O6S
Molecular Weight510.01 g/mol
Exact Mass509.14
IUPAC Name4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=C(C[C@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O6S/c24-16-6-8-18(9-7-16)34(31,32)25-15-20-23(30)22(29)19(33-20)14-21(28)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9,19-20,22-23,25,29-30H,10-15H2/t19-,20-,22+,23-/m1/s1
InChIKeyVIHYBAPGKJBNHS-YXPKMTABSA-N
XLogP0.85
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]benzenesulfonamide
CID 25390332
1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 163162353
N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162805825
1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 40780670
4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 75112047
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40778186
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
4-chloro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 2989258
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide
CID 54642135
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide (CID 162809921) is 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide is O=C(C[C@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is VIHYBAPGKJBNHS-YXPKMTABSA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c24-16-6-8-18(9-7-16)34(31,32)25-15-20-23(30)22(29)19(33-20)14-21(28)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9,19-20,22-23,25,29-30H,10-15H2/t19-,20-,22+,23-/m1/s1.
What are the key properties of 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide?
4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 510.01 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 162809921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).