4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide

C30H36N4O4S2 — CID 98138042

IUPAC4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4S2/c1-24-11-15-27(16-12-24)39(35,36)31-29(23-32-19-7-4-8-20-32)33-21-22-34(30(33)26-9-5-3-6-10-26)40(37,38)28-17-13-25(2)14-18-28/h3,5-6,9-18,30H,4,7-8,19-23H2,1-2H3/t30-/m0/s1
InChIKeyXKWXFMKLMAQKRY-PMERELPUSA-N
MW580.78 g/mol
LogP4.58
Rot. Bonds7

About 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide

4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide (PubChem CID 98138042) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
PubChem CID98138042
Molecular FormulaC30H36N4O4S2
Molecular Weight580.78 g/mol
Exact Mass580.22
IUPAC Name4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H36N4O4S2/c1-24-11-15-27(16-12-24)39(35,36)31-29(23-32-19-7-4-8-20-32)33-21-22-34(30(33)26-9-5-3-6-10-26)40(37,38)28-17-13-25(2)14-18-28/h3,5-6,9-18,30H,4,7-8,19-23H2,1-2H3/t30-/m0/s1
InChIKeyXKWXFMKLMAQKRY-PMERELPUSA-N
XLogP4.58
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
CID 98138047
(NZ)-N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 6177409
N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 4656786
4-methyl-N-[1-[(2R)-2-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 92849277
(NZ)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]-4-methylbenzenesulfonamide
CID 6043418
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
(NZ)-N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide
CID 5394786
(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500087
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590
(NE)-N-[1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500083
N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 98240906
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
CID 7355252

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide (CID 98138042) is 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C(CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide?
The InChIKey is XKWXFMKLMAQKRY-PMERELPUSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-24-11-15-27(16-12-24)39(35,36)31-29(23-32-19-7-4-8-20-32)33-21-22-34(30(33)26-9-5-3-6-10-26)40(37,38)28-17-13-25(2)14-18-28/h3,5-6,9-18,30H,4,7-8,19-23H2,1-2H3/t30-/m0/s1.
What are the key properties of 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide?
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide has a molecular weight of 580.78 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide is sourced from PubChem (CID 98138042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).