2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine

C19H25N5O5S — CID 111417705

IUPAC2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H25N5O5S/c1-20-19(21-11-6-14-29-17-8-3-2-4-9-17)22-12-13-23-30(27,28)18-10-5-7-16(15-18)24(25)26/h2-5,7-10,15,23H,6,11-14H2,1H3,(H2,20,21,22)
InChIKeyWTHIFSCAUHBYSN-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.51
Rot. Bonds11

About 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine

2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111417705) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111417705
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Name2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H25N5O5S/c1-20-19(21-11-6-14-29-17-8-3-2-4-9-17)22-12-13-23-30(27,28)18-10-5-7-16(15-18)24(25)26/h2-5,7-10,15,23H,6,11-14H2,1H3,(H2,20,21,22)
InChIKeyWTHIFSCAUHBYSN-UHFFFAOYSA-N
XLogP1.51
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.51
H-Bond Donors ≤ 53
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'}

Analyze 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111359373
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111877157
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172010
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111957312
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111208482
1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110974113
1-benzyl-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110950742

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine (CID 111417705) is 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine is C/N=C(\NCCCOc1ccccc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is WTHIFSCAUHBYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-20-19(21-11-6-14-29-17-8-3-2-4-9-17)22-12-13-23-30(27,28)18-10-5-7-16(15-18)24(25)26/h2-5,7-10,15,23H,6,11-14H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine?
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 435.51 g/mol, XLogP of 1.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111417705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).