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

C29H34N4O4S2 — CID 98138047

IUPAC4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C29H34N4O4S2/c1-23-10-14-26(15-11-23)38(34,35)30-28(22-31-18-6-7-19-31)32-20-21-33(29(32)25-8-4-3-5-9-25)39(36,37)27-16-12-24(2)13-17-27/h3-5,8-17,29H,6-7,18-22H2,1-2H3/t29-/m0/s1
InChIKeyWECLQLQFDPKSDP-LJAQVGFWSA-N
MW566.75 g/mol
LogP4.19
Rot. Bonds7

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

4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide (PubChem CID 98138047) has the molecular formula C29H34N4O4S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
PubChem CID98138047
Molecular FormulaC29H34N4O4S2
Molecular Weight566.75 g/mol
Exact Mass566.20
IUPAC Name4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C29H34N4O4S2/c1-23-10-14-26(15-11-23)38(34,35)30-28(22-31-18-6-7-19-31)32-20-21-33(29(32)25-8-4-3-5-9-25)39(36,37)27-16-12-24(2)13-17-27/h3-5,8-17,29H,6-7,18-22H2,1-2H3/t29-/m0/s1
InChIKeyWECLQLQFDPKSDP-LJAQVGFWSA-N
XLogP4.19
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 54.19
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-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
(NZ)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]-4-methylbenzenesulfonamide
CID 6043418
4-methyl-N-[1-[(2R)-2-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 92849277
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
(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
N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 71831054
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide (CID 98138047) is 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C(CN2CCCC2)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-pyrrolidin-1-ylethylidene]benzenesulfonamide?
The InChIKey is WECLQLQFDPKSDP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H34N4O4S2/c1-23-10-14-26(15-11-23)38(34,35)30-28(22-31-18-6-7-19-31)32-20-21-33(29(32)25-8-4-3-5-9-25)39(36,37)27-16-12-24(2)13-17-27/h3-5,8-17,29H,6-7,18-22H2,1-2H3/t29-/m0/s1.
What are the key properties of 4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide?
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide has a molecular weight of 566.75 g/mol, XLogP of 4.19, 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-pyrrolidin-1-ylethylidene]benzenesulfonamide is sourced from PubChem (CID 98138047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).