1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C14H22IN5O4S — CID 111495071

IUPAC1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C14H21N5O4S.HI/c1-3-8-15-14(16-9-10-18-24(2,22)23)17-11-12-4-6-13(7-5-12)19(20)21;/h3-7,18H,1,8-11H2,2H3,(H2,15,16,17);1H
InChIKeyRAPPFKXBFNKBCX-UHFFFAOYSA-N
MW483.33 g/mol
LogP0.98
Rot. Bonds9

About 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111495071) has the molecular formula C14H22IN5O4S and a molecular weight of 483.33 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111495071
Molecular FormulaC14H22IN5O4S
Molecular Weight483.33 g/mol
Exact Mass483.04
IUPAC Name1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C14H21N5O4S.HI/c1-3-8-15-14(16-9-10-18-24(2,22)23)17-11-12-4-6-13(7-5-12)19(20)21;/h3-7,18H,1,8-11H2,2H3,(H2,15,16,17);1H
InChIKeyRAPPFKXBFNKBCX-UHFFFAOYSA-N
XLogP0.98
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111906960
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348980
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
CID 110981695
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111351650
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111495071) is 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCNS(C)(=O)=O.I.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is RAPPFKXBFNKBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4S.HI/c1-3-8-15-14(16-9-10-18-24(2,22)23)17-11-12-4-6-13(7-5-12)19(20)21;/h3-7,18H,1,8-11H2,2H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 483.33 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111495071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).