2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate

C17H24BrN3O7S2 — CID 156676596

IUPAC2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)CCN(C)C)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C17H24BrN3O7S2/c1-5-14-12-15(21(22)23)13-16(30(26,27)11-9-19(2)3)17(14)20(7-6-18)8-10-28-29(4,24)25/h1,12-13H,6-11H2,2-4H3
InChIKeyXIWMUQHVBNZCHM-UHFFFAOYSA-N
MW526.43 g/mol
LogP1.09
Rot. Bonds12

About 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate (PubChem CID 156676596) has the molecular formula C17H24BrN3O7S2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
PubChem CID156676596
Molecular FormulaC17H24BrN3O7S2
Molecular Weight526.43 g/mol
Exact Mass525.02
IUPAC Name2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)CCN(C)C)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C17H24BrN3O7S2/c1-5-14-12-15(21(22)23)13-16(30(26,27)11-9-19(2)3)17(14)20(7-6-18)8-10-28-29(4,24)25/h1,12-13H,6-11H2,2-4H3
InChIKeyXIWMUQHVBNZCHM-UHFFFAOYSA-N
XLogP1.09
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate (CID 156676596) is 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate is C#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)CCN(C)C)c1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is XIWMUQHVBNZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O7S2/c1-5-14-12-15(21(22)23)13-16(30(26,27)11-9-19(2)3)17(14)20(7-6-18)8-10-28-29(4,24)25/h1,12-13H,6-11H2,2-4H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 526.43 g/mol, XLogP of 1.09, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 156676596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).