2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate

C13H16BrClN2O6S — CID 122545097

IUPAC2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])cc(C(=O)Cl)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C13H16BrClN2O6S/c1-9-7-10(17(19)20)8-11(13(15)18)12(9)16(4-3-14)5-6-23-24(2,21)22/h7-8H,3-6H2,1-2H3
InChIKeyVDBUNMRTLICANO-UHFFFAOYSA-N
MW443.70 g/mol
LogP2.46
Rot. Bonds9

About 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate (PubChem CID 122545097) has the molecular formula C13H16BrClN2O6S and a molecular weight of 443.70 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
PubChem CID122545097
Molecular FormulaC13H16BrClN2O6S
Molecular Weight443.70 g/mol
Exact Mass441.96
IUPAC Name2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])cc(C(=O)Cl)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C13H16BrClN2O6S/c1-9-7-10(17(19)20)8-11(13(15)18)12(9)16(4-3-14)5-6-23-24(2,21)22/h7-8H,3-6H2,1-2H3
InChIKeyVDBUNMRTLICANO-UHFFFAOYSA-N
XLogP2.46
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 156676533
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[N-(2-bromoethyl)-2,4-dinitro-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]anilino]ethyl methanesulfonate
CID 59325918
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
CID 156676596

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate (CID 122545097) is 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate is Cc1cc([N+](=O)[O-])cc(C(=O)Cl)c1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is VDBUNMRTLICANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O6S/c1-9-7-10(17(19)20)8-11(13(15)18)12(9)16(4-3-14)5-6-23-24(2,21)22/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 443.70 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 122545097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).