(3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

C25H29N3O4S — CID 93000274

IUPAC(3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)[C@@H]2CON(C)[C@H]2c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C25H29N3O4S/c1-27(2)22-14-12-21(13-15-22)26-33(29,30)24-18-32-28(3)25(24)20-10-7-11-23(16-20)31-17-19-8-5-4-6-9-19/h4-16,24-26H,17-18H2,1-3H3/t24-,25+/m1/s1
InChIKeyCKQAICHGEPQUSC-RPBOFIJWSA-N
MW467.59 g/mol
LogP4.06
Rot. Bonds8

About (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

(3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 93000274) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID93000274
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name(3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)[C@@H]2CON(C)[C@H]2c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C25H29N3O4S/c1-27(2)22-14-12-21(13-15-22)26-33(29,30)24-18-32-28(3)25(24)20-10-7-11-23(16-20)31-17-19-8-5-4-6-9-19/h4-16,24-26H,17-18H2,1-3H3/t24-,25+/m1/s1
InChIKeyCKQAICHGEPQUSC-RPBOFIJWSA-N
XLogP4.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 46071205
(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 98636287
N-cyclohexyl-N,2-dimethyl-3-(3-phenoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 46043886
2-methyl-3-phenyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 46071276
N-[4-(dimethylamino)phenyl]-3-phenylmethoxybenzamide
CID 23733067
(3S,4R)-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-phenoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 98633724
(3-phenylmethoxyphenyl)sulfamic acid
CID 10193116
2,6-dichloro-N-(3-phenylmethoxyphenyl)benzenesulfonamide
CID 122187088
ethyl 1-[[3-(3-methoxyphenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate
CID 42851312
N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 70194773
(3R,4S)-4-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544352
(3-phenylmethoxyphenyl)methyl N-[[4-(dimethylamino)benzoyl]amino]carbamate
CID 6733878

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (CID 93000274) is (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is CN(C)c1ccc(NS(=O)(=O)[C@@H]2CON(C)[C@H]2c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is CKQAICHGEPQUSC-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-27(2)22-14-12-21(13-15-22)26-33(29,30)24-18-32-28(3)25(24)20-10-7-11-23(16-20)31-17-19-8-5-4-6-9-19/h4-16,24-26H,17-18H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
(3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 467.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 93000274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).