1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H22IN5O4S2 — CID 111906960

IUPAC1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCS(=O)(=O)NCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1cccs1.I
InChIInChI=1S/C16H21N5O4S2.HI/c1-27(24,25)20-9-8-17-16(19-12-15-3-2-10-26-15)18-11-13-4-6-14(7-5-13)21(22)23;/h2-7,10,20H,8-9,11-12H2,1H3,(H2,17,18,19);1H
InChIKeyCIDNEBMKUHPODX-UHFFFAOYSA-N
MW539.42 g/mol
LogP2.06
Rot. Bonds9

About 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111906960) has the molecular formula C16H22IN5O4S2 and a molecular weight of 539.42 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111906960
Molecular FormulaC16H22IN5O4S2
Molecular Weight539.42 g/mol
Exact Mass539.02
IUPAC Name1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCS(=O)(=O)NCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1cccs1.I
InChIInChI=1S/C16H21N5O4S2.HI/c1-27(24,25)20-9-8-17-16(19-12-15-3-2-10-26-15)18-11-13-4-6-14(7-5-13)21(22)23;/h2-7,10,20H,8-9,11-12H2,1H3,(H2,17,18,19);1H
InChIKeyCIDNEBMKUHPODX-UHFFFAOYSA-N
XLogP2.06
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 52.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111255385
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111266043
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111190367
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348980
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257962
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111316114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111906960) is 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CS(=O)(=O)NCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1cccs1.I.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CIDNEBMKUHPODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2.HI/c1-27(24,25)20-9-8-17-16(19-12-15-3-2-10-26-15)18-11-13-4-6-14(7-5-13)21(22)23;/h2-7,10,20H,8-9,11-12H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111906960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).