CID 87874380

C15H20AsClN3O9S — CID 87874380

IUPAC—
SMILESCS(=O)(=O)OCCN(CCCl)c1ccc([N+](=O)[O-])c(C(=O)[As]CCCO)c1[N+](=O)[O-]
InChIInChI=1S/C15H20AsClN3O9S/c1-30(27,28)29-10-8-18(7-6-17)12-4-3-11(19(23)24)13(14(12)20(25)26)15(22)16-5-2-9-21/h3-4,21H,2,5-10H2,1H3
InChIKeyAKMAYIGSMIWTFL-UHFFFAOYSA-N
MW528.78 g/mol
LogP1.17
Rot. Bonds14

About CID 87874380

CID 87874380 (PubChem CID 87874380) has the molecular formula C15H20AsClN3O9S and a molecular weight of 528.78 g/mol.

Molecular Properties

Compound NameCID 87874380
PubChem CID87874380
Molecular FormulaC15H20AsClN3O9S
Molecular Weight528.78 g/mol
Exact Mass527.98
IUPAC Name—
SMILESCS(=O)(=O)OCCN(CCCl)c1ccc([N+](=O)[O-])c(C(=O)[As]CCCO)c1[N+](=O)[O-]
InChIInChI=1S/C15H20AsClN3O9S/c1-30(27,28)29-10-8-18(7-6-17)12-4-3-11(19(23)24)13(14(12)20(25)26)15(22)16-5-2-9-21/h3-4,21H,2,5-10H2,1H3
InChIKeyAKMAYIGSMIWTFL-UHFFFAOYSA-N
XLogP1.17
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.78
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
CID 10832694
2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 87543716
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate
CID 87525103
2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344
3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid
CID 87873788
2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide
CID 90043079

Frequently Asked Questions

What is the IUPAC name of CID 87874380?
The IUPAC name of CID 87874380 (CID 87874380) is not available.
What is the SMILES notation for CID 87874380?
The canonical SMILES for CID 87874380 is CS(=O)(=O)OCCN(CCCl)c1ccc([N+](=O)[O-])c(C(=O)[As]CCCO)c1[N+](=O)[O-].
What is the InChIKey of CID 87874380?
The InChIKey is AKMAYIGSMIWTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20AsClN3O9S/c1-30(27,28)29-10-8-18(7-6-17)12-4-3-11(19(23)24)13(14(12)20(25)26)15(22)16-5-2-9-21/h3-4,21H,2,5-10H2,1H3.
What are the key properties of CID 87874380?
CID 87874380 has a molecular weight of 528.78 g/mol, XLogP of 1.17, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87874380 is sourced from PubChem (CID 87874380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).