N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

C29H36N4O4S2 — CID 71831054

IUPACN-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CNCc2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2C(C)C)cc1
InChIInChI=1S/C29H36N4O4S2/c1-22(2)29-32(18-19-33(29)39(36,37)27-16-12-24(4)13-17-27)28(21-30-20-25-8-6-5-7-9-25)31-38(34,35)26-14-10-23(3)11-15-26/h5-17,22,29-30H,18-21H2,1-4H3
InChIKeyFPBMOKLQJNSIJW-UHFFFAOYSA-N
MW568.77 g/mol
LogP4.17
Rot. Bonds9

About N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (PubChem CID 71831054) has the molecular formula C29H36N4O4S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
PubChem CID71831054
Molecular FormulaC29H36N4O4S2
Molecular Weight568.77 g/mol
Exact Mass568.22
IUPAC NameN-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CNCc2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2C(C)C)cc1
InChIInChI=1S/C29H36N4O4S2/c1-22(2)29-32(18-19-33(29)39(36,37)27-16-12-24(4)13-17-27)28(21-30-20-25-8-6-5-7-9-25)31-38(34,35)26-14-10-23(3)11-15-26/h5-17,22,29-30H,18-21H2,1-4H3
InChIKeyFPBMOKLQJNSIJW-UHFFFAOYSA-N
XLogP4.17
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
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

(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-propan-2-ylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 2914583
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
CID 98138047
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 98138042
N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 4656786
(NZ)-N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 6177409
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
CID 4108930
4-methyl-N-[1-[(2R)-2-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 92849277
1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 3367402
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
CID 7355228
(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500087

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (CID 71831054) is N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C(CNCc2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2C(C)C)cc1.
What is the InChIKey of N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The InChIKey is FPBMOKLQJNSIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S2/c1-22(2)29-32(18-19-33(29)39(36,37)27-16-12-24(4)13-17-27)28(21-30-20-25-8-6-5-7-9-25)31-38(34,35)26-14-10-23(3)11-15-26/h5-17,22,29-30H,18-21H2,1-4H3.
What are the key properties of N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide has a molecular weight of 568.77 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71831054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).