N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide

C25H25ClN2O5S2 — CID 101116906

IUPACN-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCCN1OC[C@H](S(=O)(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O5S2/c26-21-12-14-23(15-13-21)35(31,32)27-17-18-28-24(16-11-20-7-3-1-4-8-20)25(19-33-28)34(29,30)22-9-5-2-6-10-22/h1-16,24-25,27H,17-19H2/b16-11+/t24-,25+/m1/s1
InChIKeyNKCHYETVRHCMBI-SNVVJXHJSA-N
MW533.07 g/mol
LogP3.79
Rot. Bonds9

About N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide

N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 101116906) has the molecular formula C25H25ClN2O5S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide
PubChem CID101116906
Molecular FormulaC25H25ClN2O5S2
Molecular Weight533.07 g/mol
Exact Mass532.09
IUPAC NameN-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCCN1OC[C@H](S(=O)(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O5S2/c26-21-12-14-23(15-13-21)35(31,32)27-17-18-28-24(16-11-20-7-3-1-4-8-20)25(19-33-28)34(29,30)22-9-5-2-6-10-22/h1-16,24-25,27H,17-19H2/b16-11+/t24-,25+/m1/s1
InChIKeyNKCHYETVRHCMBI-SNVVJXHJSA-N
XLogP3.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 101116900
(3S,4S)-4-(benzenesulfonyl)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 40520713
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
CID 162364662
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]benzenesulfonamide
CID 47114338
(3S,4S)-4-(benzenesulfonyl)-2-methyl-3-phenyl-1,2-oxazolidine
CID 1486299
(3S,4S)-3-(4-chlorophenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 93000153
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
4-chloro-N-[(2S)-2-[4-[(1S)-2-[(4-chlorophenyl)sulfonylamino]-1-phenylethyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 7067570
4-chloro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzenesulfonamide
CID 110709964
4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 71763783
4-chloro-N-[3-(2,3-dihydro-1H-inden-2-yl)propyl]benzenesulfonamide
CID 18921501
4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride
CID 158961805

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide (CID 101116906) is N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide is O=S(=O)(NCCN1OC[C@H](S(=O)(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is NKCHYETVRHCMBI-SNVVJXHJSA-N. The full InChI is InChI=1S/C25H25ClN2O5S2/c26-21-12-14-23(15-13-21)35(31,32)27-17-18-28-24(16-11-20-7-3-1-4-8-20)25(19-33-28)34(29,30)22-9-5-2-6-10-22/h1-16,24-25,27H,17-19H2/b16-11+/t24-,25+/m1/s1.
What are the key properties of N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide?
N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 533.07 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 101116906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).