N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide

C21H27N3O4S — CID 46225410

IUPACN'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Cc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-15(2)23(16(3)4)21(14-18-8-10-19(11-9-18)24(25)26)22-29(27,28)20-12-6-17(5)7-13-20/h6-13,15-16H,14H2,1-5H3/b22-21-
InChIKeyVLHNVYOQTSWOGN-DQRAZIAOSA-N
MW417.53 g/mol
LogP4.35
Rot. Bonds7

About N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide

N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide (PubChem CID 46225410) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide
PubChem CID46225410
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Cc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-15(2)23(16(3)4)21(14-18-8-10-19(11-9-18)24(25)26)22-29(27,28)20-12-6-17(5)7-13-20/h6-13,15-16H,14H2,1-5H3/b22-21-
InChIKeyVLHNVYOQTSWOGN-DQRAZIAOSA-N
XLogP4.35
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N,N-diethyl-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 2883177
1-(4-Nitrophenylethyl)piperidylidene-2-(4-chlorophenyl)sulfonamide
CID 73012784
6-methyl-4-(4-nitrobenzyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 24761446
(E)-4-Chloro-N-(1-(4-nitrophenethyl)piperidin-2-ylidene)benzenesulfonamide
CID 13373555
4-[2-[(4-Nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
1,2,4-Benzothiadiazepine, 2,5-dihydro-2-methyl-3-(p-nitrophenyl)-, 1,1-dioxide
CID 218276
N-(2-cyanoethyl)-N-cyclohexyl-4-(4-nitrophenyl)benzenesulfonamide
CID 1712669
N-Tosyl-2-(p-nitrophenyl)aziridine
CID 3833739
(2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine
CID 45378571
(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine
CID 154715611
(2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine
CID 162402397
N-(2-cyanoethyl)-4-(4-nitrophenyl)-N-propan-2-ylbenzenesulfonamide
CID 1712657

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide (CID 46225410) is N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide is Cc1ccc(S(=O)(=O)/N=C(/Cc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide?
The InChIKey is VLHNVYOQTSWOGN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15(2)23(16(3)4)21(14-18-8-10-19(11-9-18)24(25)26)22-29(27,28)20-12-6-17(5)7-13-20/h6-13,15-16H,14H2,1-5H3/b22-21-.
What are the key properties of N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide?
N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide has a molecular weight of 417.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide is sourced from PubChem (CID 46225410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).