1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine

C20H25N5O4S — CID 136920582

IUPAC1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESNS(=O)(=O)c1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CCCC2)cc1
InChIInChI=1S/C20H25N5O4S/c21-30(28,29)19-11-7-16(8-12-19)14-23-20(24-17-3-1-2-4-17)22-13-15-5-9-18(10-6-15)25(26)27/h5-12,17H,1-4,13-14H2,(H2,21,28,29)(H2,22,23,24)
InChIKeyVSMQQLCKOQEIOG-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.42
Rot. Bonds7

About 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine

1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 136920582) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID136920582
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESNS(=O)(=O)c1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CCCC2)cc1
InChIInChI=1S/C20H25N5O4S/c21-30(28,29)19-11-7-16(8-12-19)14-23-20(24-17-3-1-2-4-17)22-13-15-5-9-18(10-6-15)25(26)27/h5-12,17H,1-4,13-14H2,(H2,21,28,29)(H2,22,23,24)
InChIKeyVSMQQLCKOQEIOG-UHFFFAOYSA-N
XLogP2.42
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136920579
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136922926
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136924091
1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111978938
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111495704
1-amino-3-cyclopropyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511984
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111495703
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015133

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 136920582) is 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is NS(=O)(=O)c1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CCCC2)cc1.
What is the InChIKey of 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is VSMQQLCKOQEIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c21-30(28,29)19-11-7-16(8-12-19)14-23-20(24-17-3-1-2-4-17)22-13-15-5-9-18(10-6-15)25(26)27/h5-12,17H,1-4,13-14H2,(H2,21,28,29)(H2,22,23,24).
What are the key properties of 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 431.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 136920582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).