N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide

C28H25N3O6S — CID 4863289

IUPACN,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCOc1ccc(/N=C(\c2ccc(C)cc2)N(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H25N3O6S/c1-20-8-10-21(11-9-20)28(29-22-12-16-24(36-2)17-13-22)30(23-14-18-25(37-3)19-15-23)38(34,35)27-7-5-4-6-26(27)31(32)33/h4-19H,1-3H3/b29-28+
InChIKeyPTYVHIBGXSPKGP-ZQHSETAFSA-N
MW531.59 g/mol
LogP5.89
Rot. Bonds8

About N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide

N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide (PubChem CID 4863289) has the molecular formula C28H25N3O6S and a molecular weight of 531.59 g/mol. Its IUPAC name is N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
PubChem CID4863289
Molecular FormulaC28H25N3O6S
Molecular Weight531.59 g/mol
Exact Mass531.15
IUPAC NameN,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCOc1ccc(/N=C(\c2ccc(C)cc2)N(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H25N3O6S/c1-20-8-10-21(11-9-20)28(29-22-12-16-24(36-2)17-13-22)30(23-14-18-25(37-3)19-15-23)38(34,35)27-7-5-4-6-26(27)31(32)33/h4-19H,1-3H3/b29-28+
InChIKeyPTYVHIBGXSPKGP-ZQHSETAFSA-N
XLogP5.89
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide (CID 4863289) is N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide is COc1ccc(/N=C(\c2ccc(C)cc2)N(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide?
The InChIKey is PTYVHIBGXSPKGP-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H25N3O6S/c1-20-8-10-21(11-9-20)28(29-22-12-16-24(36-2)17-13-22)30(23-14-18-25(37-3)19-15-23)38(34,35)27-7-5-4-6-26(27)31(32)33/h4-19H,1-3H3/b29-28+.
What are the key properties of N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide?
N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide has a molecular weight of 531.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 4863289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).