1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C19H25N5O5S — CID 111271565

IUPAC1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H25N5O5S/c1-20-19(23(2)14-15-7-9-17(29-3)10-8-15)21-11-12-22-30(27,28)18-6-4-5-16(13-18)24(25)26/h4-10,13,22H,11-12,14H2,1-3H3,(H,20,21)
InChIKeyHOFIJMBJXZXNEL-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.59
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111271565) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
PubChem CID111271565
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H25N5O5S/c1-20-19(23(2)14-15-7-9-17(29-3)10-8-15)21-11-12-22-30(27,28)18-6-4-5-16(13-18)24(25)26/h4-10,13,22H,11-12,14H2,1-3H3,(H,20,21)
InChIKeyHOFIJMBJXZXNEL-UHFFFAOYSA-N
XLogP1.59
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.59
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110950742
N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
CID 12032097
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259
2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085284
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111281362
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide
CID 109452697

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111271565) is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is HOFIJMBJXZXNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-20-19(23(2)14-15-7-9-17(29-3)10-8-15)21-11-12-22-30(27,28)18-6-4-5-16(13-18)24(25)26/h4-10,13,22H,11-12,14H2,1-3H3,(H,20,21).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 435.51 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111271565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).