(4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C29H34N2O4S — CID 10720374

IUPAC(4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N([C@H](CCCCOCc2ccccc2)S(=O)(=O)c2ccccc2)C(=O)N1C
InChIInChI=1S/C29H34N2O4S/c1-23-28(25-16-8-4-9-17-25)31(29(32)30(23)2)27(36(33,34)26-18-10-5-11-19-26)20-12-13-21-35-22-24-14-6-3-7-15-24/h3-11,14-19,23,27-28H,12-13,20-22H2,1-2H3/t23-,27-,28-/m0/s1
InChIKeyMEMCKWQHYOLRIK-RNCAPKPVSA-N
MW506.67 g/mol
LogP5.67
Rot. Bonds11

About (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 10720374) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID10720374
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name(4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N([C@H](CCCCOCc2ccccc2)S(=O)(=O)c2ccccc2)C(=O)N1C
InChIInChI=1S/C29H34N2O4S/c1-23-28(25-16-8-4-9-17-25)31(29(32)30(23)2)27(36(33,34)26-18-10-5-11-19-26)20-12-13-21-35-22-24-14-6-3-7-15-24/h3-11,14-19,23,27-28H,12-13,20-22H2,1-2H3/t23-,27-,28-/m0/s1
InChIKeyMEMCKWQHYOLRIK-RNCAPKPVSA-N
XLogP5.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[1-(benzenesulfonyl)-5-phenylmethoxypentyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881751
(3aS,6aR)-1,3-dibenzyl-4-(4-phenylmethoxybutylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 177741651
(4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one
CID 11167816
benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate
CID 11487432
(4R)-3-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 101248779

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 10720374) is (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)N([C@H](CCCCOCc2ccccc2)S(=O)(=O)c2ccccc2)C(=O)N1C.
What is the InChIKey of (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is MEMCKWQHYOLRIK-RNCAPKPVSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-23-28(25-16-8-4-9-17-25)31(29(32)30(23)2)27(36(33,34)26-18-10-5-11-19-26)20-12-13-21-35-22-24-14-6-3-7-15-24/h3-11,14-19,23,27-28H,12-13,20-22H2,1-2H3/t23-,27-,28-/m0/s1.
What are the key properties of (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 506.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(1S)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 10720374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).