N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

C25H25ClN4O6S2 — CID 98240906

IUPACN-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CCl)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H25ClN4O6S2/c1-18-6-10-22(11-7-18)37(33,34)27-24(17-26)28-14-15-29(38(35,36)23-12-8-19(2)9-13-23)25(28)20-4-3-5-21(16-20)30(31)32/h3-13,16,25H,14-15,17H2,1-2H3/t25-/m1/s1
InChIKeyDKSQLNSYJLSCJD-RUZDIDTESA-N
MW577.08 g/mol
LogP4.24
Rot. Bonds7

About N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (PubChem CID 98240906) has the molecular formula C25H25ClN4O6S2 and a molecular weight of 577.08 g/mol. Its IUPAC name is N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
PubChem CID98240906
Molecular FormulaC25H25ClN4O6S2
Molecular Weight577.08 g/mol
Exact Mass576.09
IUPAC NameN-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CCl)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H25ClN4O6S2/c1-18-6-10-22(11-7-18)37(33,34)27-24(17-26)28-14-15-29(38(35,36)23-12-8-19(2)9-13-23)25(28)20-4-3-5-21(16-20)30(31)32/h3-13,16,25H,14-15,17H2,1-2H3/t25-/m1/s1
InChIKeyDKSQLNSYJLSCJD-RUZDIDTESA-N
XLogP4.24
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
CID 15996544
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
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
(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
(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500087
(NE)-N-[1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500083
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 71831054
(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium
CID 17052238

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (CID 98240906) is N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C(CCl)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The InChIKey is DKSQLNSYJLSCJD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25ClN4O6S2/c1-18-6-10-22(11-7-18)37(33,34)27-24(17-26)28-14-15-29(38(35,36)23-12-8-19(2)9-13-23)25(28)20-4-3-5-21(16-20)30(31)32/h3-13,16,25H,14-15,17H2,1-2H3/t25-/m1/s1.
What are the key properties of N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide has a molecular weight of 577.08 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98240906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).