2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate

C15H22IN4O12PS — CID 87543716

IUPAC2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCI)c1ccc([N+](=O)[O-])c(C(=O)NCCCOP(=O)(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H22IN4O12PS/c1-34(29,30)32-10-8-18(7-5-16)12-4-3-11(19(22)23)13(14(12)20(24)25)15(21)17-6-2-9-31-33(26,27)28/h3-4H,2,5-10H2,1H3,(H,17,21)(H2,26,27,28)
InChIKeyLGGNXHXSYDUPSG-UHFFFAOYSA-N
MW640.30 g/mol
LogP0.95
Rot. Bonds15

About 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate

2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate (PubChem CID 87543716) has the molecular formula C15H22IN4O12PS and a molecular weight of 640.30 g/mol. Its IUPAC name is 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
PubChem CID87543716
Molecular FormulaC15H22IN4O12PS
Molecular Weight640.30 g/mol
Exact Mass639.97
IUPAC Name2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCI)c1ccc([N+](=O)[O-])c(C(=O)NCCCOP(=O)(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H22IN4O12PS/c1-34(29,30)32-10-8-18(7-5-16)12-4-3-11(19(22)23)13(14(12)20(24)25)15(21)17-6-2-9-31-33(26,27)28/h3-4H,2,5-10H2,1H3,(H,17,21)(H2,26,27,28)
InChIKeyLGGNXHXSYDUPSG-UHFFFAOYSA-N
XLogP0.95
TPSA228.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid
CID 87873788
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
CID 87874380
CID 87874380
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
CID 10832694
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate (CID 87543716) is 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCI)c1ccc([N+](=O)[O-])c(C(=O)NCCCOP(=O)(O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
The InChIKey is LGGNXHXSYDUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN4O12PS/c1-34(29,30)32-10-8-18(7-5-16)12-4-3-11(19(22)23)13(14(12)20(24)25)15(21)17-6-2-9-31-33(26,27)28/h3-4H,2,5-10H2,1H3,(H,17,21)(H2,26,27,28).
What are the key properties of 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate has a molecular weight of 640.30 g/mol, XLogP of 0.95, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate is sourced from PubChem (CID 87543716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).