N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C23H33ClN4OS — CID 135381865

IUPACN'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(S(=O)(CC(C)C)=Nc2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C23H33ClN4OS/c1-8-28(7)16-25-22-13-18(4)23(14-21(22)24)30(29,15-17(2)3)26-19-9-11-20(12-10-19)27(5)6/h9-14,16-17H,8,15H2,1-7H3/b25-16+
InChIKeyRAHNLAPDJNVIFK-PCLIKHOPSA-N
MW449.06 g/mol
LogP6.14
Rot. Bonds8

About N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135381865) has the molecular formula C23H33ClN4OS and a molecular weight of 449.06 g/mol. Its IUPAC name is N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135381865
Molecular FormulaC23H33ClN4OS
Molecular Weight449.06 g/mol
Exact Mass448.21
IUPAC NameN'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(S(=O)(CC(C)C)=Nc2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C23H33ClN4OS/c1-8-28(7)16-25-22-13-18(4)23(14-21(22)24)30(29,15-17(2)3)26-19-9-11-20(12-10-19)27(5)6/h9-14,16-17H,8,15H2,1-7H3/b25-16+
InChIKeyRAHNLAPDJNVIFK-PCLIKHOPSA-N
XLogP6.14
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.06
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 135381865) is N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(S(=O)(CC(C)C)=Nc2ccc(N(C)C)cc2)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is RAHNLAPDJNVIFK-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H33ClN4OS/c1-8-28(7)16-25-22-13-18(4)23(14-21(22)24)30(29,15-17(2)3)26-19-9-11-20(12-10-19)27(5)6/h9-14,16-17H,8,15H2,1-7H3/b25-16+.
What are the key properties of N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 449.06 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135381865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).