2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate

C20H29BrN4O8S2 — CID 156676600

IUPAC2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CCN2CCOCC2)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C20H29BrN4O8S2/c1-4-17-15-18(25(26)27)16-19(20(17)24(6-5-21)11-14-33-34(3,28)29)35(30,31)22(2)7-8-23-9-12-32-13-10-23/h1,15-16H,5-14H2,2-3H3
InChIKeyCMWHUJHQKHFJHH-UHFFFAOYSA-N
MW597.51 g/mol
LogP0.71
Rot. Bonds13

About 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate (PubChem CID 156676600) has the molecular formula C20H29BrN4O8S2 and a molecular weight of 597.51 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
PubChem CID156676600
Molecular FormulaC20H29BrN4O8S2
Molecular Weight597.51 g/mol
Exact Mass596.06
IUPAC Name2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CCN2CCOCC2)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C20H29BrN4O8S2/c1-4-17-15-18(25(26)27)16-19(20(17)24(6-5-21)11-14-33-34(3,28)29)35(30,31)22(2)7-8-23-9-12-32-13-10-23/h1,15-16H,5-14H2,2-3H3
InChIKeyCMWHUJHQKHFJHH-UHFFFAOYSA-N
XLogP0.71
TPSA139.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.51
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate (CID 156676600) is 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate is C#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CCN2CCOCC2)c1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is CMWHUJHQKHFJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O8S2/c1-4-17-15-18(25(26)27)16-19(20(17)24(6-5-21)11-14-33-34(3,28)29)35(30,31)22(2)7-8-23-9-12-32-13-10-23/h1,15-16H,5-14H2,2-3H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 597.51 g/mol, XLogP of 0.71, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 156676600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).