2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate

C17H27BrN4O6S — CID 118460986

IUPAC2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])c(C(=O)NCCN(C)C)cc1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C17H27BrN4O6S/c1-13-11-16(22(24)25)14(17(23)19-6-8-20(2)3)12-15(13)21(7-5-18)9-10-28-29(4,26)27/h11-12H,5-10H2,1-4H3,(H,19,23)
InChIKeyFXSIYEITCJJUCT-UHFFFAOYSA-N
MW495.40 g/mol
LogP1.37
Rot. Bonds12

About 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate (PubChem CID 118460986) has the molecular formula C17H27BrN4O6S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
PubChem CID118460986
Molecular FormulaC17H27BrN4O6S
Molecular Weight495.40 g/mol
Exact Mass494.08
IUPAC Name2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])c(C(=O)NCCN(C)C)cc1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C17H27BrN4O6S/c1-13-11-16(22(24)25)14(17(23)19-6-8-20(2)3)12-15(13)21(7-5-18)9-10-28-29(4,26)27/h11-12H,5-10H2,1-4H3,(H,19,23)
InChIKeyFXSIYEITCJJUCT-UHFFFAOYSA-N
XLogP1.37
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate (CID 118460986) is 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate is Cc1cc([N+](=O)[O-])c(C(=O)NCCN(C)C)cc1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is FXSIYEITCJJUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O6S/c1-13-11-16(22(24)25)14(17(23)19-6-8-20(2)3)12-15(13)21(7-5-18)9-10-28-29(4,26)27/h11-12H,5-10H2,1-4H3,(H,19,23).
What are the key properties of 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 495.40 g/mol, XLogP of 1.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 118460986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).