[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone

C25H27N3O3S — CID 41354402

IUPAC[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-19-9-15-23(16-10-19)32(30,31)28-18-17-27(25(29)21-7-5-4-6-8-21)24(28)20-11-13-22(14-12-20)26(2)3/h4-16,24H,17-18H2,1-3H3/t24-/m0/s1
InChIKeyBKWMDOOEJAGBPS-DEOSSOPVSA-N
MW449.58 g/mol
LogP3.91
Rot. Bonds5

About [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone

[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone (PubChem CID 41354402) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
PubChem CID41354402
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-19-9-15-23(16-10-19)32(30,31)28-18-17-27(25(29)21-7-5-4-6-8-21)24(28)20-11-13-22(14-12-20)26(2)3/h4-16,24H,17-18H2,1-3H3/t24-/m0/s1
InChIKeyBKWMDOOEJAGBPS-DEOSSOPVSA-N
XLogP3.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500087
1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethanone
CID 17371151
[(2S)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]-(4-methylphenyl)methanone
CID 41354462
4-[3-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidin-2-yl]-N,N-dimethylaniline
CID 17371195
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
1-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 2899171
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
CID 7355252
1-[(2R)-3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]ethanone
CID 742548
(NE)-N-[1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500083
3-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-phenylimidazolidine-1-carboxamide
CID 17340702
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
CID 98138047
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone
CID 7355221

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone (CID 41354402) is [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
The InChIKey is BKWMDOOEJAGBPS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-19-9-15-23(16-10-19)32(30,31)28-18-17-27(25(29)21-7-5-4-6-8-21)24(28)20-11-13-22(14-12-20)26(2)3/h4-16,24H,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone has a molecular weight of 449.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 41354402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).