N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide

C32H39N3O4S — CID 5275833

IUPACN-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H39N3O4S/c1-25-31(27-14-8-4-9-15-27)39-32(36)35(25)29-19-22-34(23-20-29)21-18-28(26-12-6-3-7-13-26)24-33(2)40(37,38)30-16-10-5-11-17-30/h3-17,25,28-29,31H,18-24H2,1-2H3/t25-,28-,31+/m1/s1
InChIKeyQVFTZVPVDAIMDC-DERQMEARSA-N
MW561.75 g/mol
LogP5.53
Rot. Bonds10

About N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide

N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide (PubChem CID 5275833) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
PubChem CID5275833
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC NameN-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H39N3O4S/c1-25-31(27-14-8-4-9-15-27)39-32(36)35(25)29-19-22-34(23-20-29)21-18-28(26-12-6-3-7-13-26)24-33(2)40(37,38)30-16-10-5-11-17-30/h3-17,25,28-29,31H,18-24H2,1-2H3/t25-,28-,31+/m1/s1
InChIKeyQVFTZVPVDAIMDC-DERQMEARSA-N
XLogP5.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide (CID 5275833) is N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide is C[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The InChIKey is QVFTZVPVDAIMDC-DERQMEARSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-25-31(27-14-8-4-9-15-27)39-32(36)35(25)29-19-22-34(23-20-29)21-18-28(26-12-6-3-7-13-26)24-33(2)40(37,38)30-16-10-5-11-17-30/h3-17,25,28-29,31H,18-24H2,1-2H3/t25-,28-,31+/m1/s1.
What are the key properties of N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide has a molecular weight of 561.75 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-4-[4-[(4R,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide is sourced from PubChem (CID 5275833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).