N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide

C22H30N4O4S2 — CID 3241381

IUPACN-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C(\CN2CCCC2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N4O4S2/c1-18-5-9-20(10-6-18)31(27,28)24-14-13-23-22(17-26-15-3-4-16-26)25-32(29,30)21-11-7-19(2)8-12-21/h5-12,24H,3-4,13-17H2,1-2H3,(H,23,25)
InChIKeyCAPDANIYHPPRLZ-UHFFFAOYSA-N
MW478.64 g/mol
LogP2.05
Rot. Bonds9

About N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide

N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide (PubChem CID 3241381) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide
PubChem CID3241381
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC NameN-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C(\CN2CCCC2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N4O4S2/c1-18-5-9-20(10-6-18)31(27,28)24-14-13-23-22(17-26-15-3-4-16-26)25-32(29,30)21-11-7-19(2)8-12-21/h5-12,24H,3-4,13-17H2,1-2H3,(H,23,25)
InChIKeyCAPDANIYHPPRLZ-UHFFFAOYSA-N
XLogP2.05
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-N'-[(4-methylphenyl)sulfonyl]-2-morpholin-4-yl-N-{2-[(phenylsulfonyl)amino]ethyl}ethanimidamide
CID 3239117
(1E)-N'-[(4-methylphenyl)sulfonyl]-N-(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)-2-morpholin-4-ylethanimidamide
CID 3236967
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
4-methyl-N-{(1E)-1-[3-(phenylsulfonyl)imidazolidin-1-yl]ethylidene}benzenesulfonamide
CID 9555276
N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 3238597
N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 9550327
4-methyl-N-{(1Z)-1-[3-(phenylsulfonyl)-2-(propan-2-yl)imidazolidin-1-yl]ethylidene}benzenesulfonamide
CID 18477628
1,7-Ditosyl-1,4,7,10-tetraazacyclododecane
CID 387339
4-methyl-N-(2-piperidin-1-yl-1-pyrrolidin-1-ylethylidene)benzenesulfonamide
CID 749444
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 2914583
(1E)-N'-[(4-methylphenyl)sulfonyl]-N-{2-[(phenylsulfonyl)amino]ethyl}-2-(pyrrolidin-1-yl)ethanimidamide
CID 3329871
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide (CID 3241381) is N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide is Cc1ccc(S(=O)(=O)NCC/N=C(\CN2CCCC2)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide?
The InChIKey is CAPDANIYHPPRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-18-5-9-20(10-6-18)31(27,28)24-14-13-23-22(17-26-15-3-4-16-26)25-32(29,30)21-11-7-19(2)8-12-21/h5-12,24H,3-4,13-17H2,1-2H3,(H,23,25).
What are the key properties of N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide?
N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide has a molecular weight of 478.64 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-pyrrolidin-1-ylethanimidamide is sourced from PubChem (CID 3241381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).