2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine

C14H15N5O4S — CID 3761015

IUPAC2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/N=C(\N)N[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N5O4S/c1-10-2-8-13(9-3-10)24(22,23)18-12-6-4-11(5-7-12)16-14(15)17-19(20)21/h2-9,18H,1H3,(H3,15,16,17)
InChIKeyJZVYNWWWKJAPQQ-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.52
Rot. Bonds5

About 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine

2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine (PubChem CID 3761015) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine
PubChem CID3761015
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/N=C(\N)N[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N5O4S/c1-10-2-8-13(9-3-10)24(22,23)18-12-6-4-11(5-7-12)16-14(15)17-19(20)21/h2-9,18H,1H3,(H3,15,16,17)
InChIKeyJZVYNWWWKJAPQQ-UHFFFAOYSA-N
XLogP1.52
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.52
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine
CID 11834742
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate
CID 4748967
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea
CID 15323464
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
4-azido-N-(4-methylphenyl)benzenesulfonamide
CID 150364782
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
4-[(4-methylphenyl)sulfonylamino]benzenecarboximidate
CID 4744543
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine?
The IUPAC name of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine (CID 3761015) is 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine.
What is the SMILES notation for 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine?
The canonical SMILES for 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine is Cc1ccc(S(=O)(=O)Nc2ccc(/N=C(\N)N[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine?
The InChIKey is JZVYNWWWKJAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-10-2-8-13(9-3-10)24(22,23)18-12-6-4-11(5-7-12)16-14(15)17-19(20)21/h2-9,18H,1H3,(H3,15,16,17).
What are the key properties of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine?
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine has a molecular weight of 349.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine is sourced from PubChem (CID 3761015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).