2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate

C16H25BrN4O7S2 — CID 139535291

IUPAC2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCOS(C)(=O)=O)CC1
InChIInChI=1S/C16H25BrN4O7S2/c1-18-7-9-20(10-8-18)30(26,27)16-13-14(21(22)23)3-4-15(16)19(6-5-17)11-12-28-29(2,24)25/h3-4,13H,5-12H2,1-2H3
InChIKeyMYENUTPPOSDHTM-UHFFFAOYSA-N
MW529.44 g/mol
LogP0.71
Rot. Bonds10

About 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate (PubChem CID 139535291) has the molecular formula C16H25BrN4O7S2 and a molecular weight of 529.44 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
PubChem CID139535291
Molecular FormulaC16H25BrN4O7S2
Molecular Weight529.44 g/mol
Exact Mass528.03
IUPAC Name2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCOS(C)(=O)=O)CC1
InChIInChI=1S/C16H25BrN4O7S2/c1-18-7-9-20(10-8-18)30(26,27)16-13-14(21(22)23)3-4-15(16)19(6-5-17)11-12-28-29(2,24)25/h3-4,13H,5-12H2,1-2H3
InChIKeyMYENUTPPOSDHTM-UHFFFAOYSA-N
XLogP0.71
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 50.71
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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Related Compounds

2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
3-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid;3-[2-(4-methylpiperazin-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid
CID 157251023
1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
CID 175069889
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(7,8-dihydro-5H-1,6-naphthyridin-6-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4-nitroanilino]ethyl methanesulfonate
CID 157211566
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
CID 158338677
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate (CID 139535291) is 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate is CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCOS(C)(=O)=O)CC1.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is MYENUTPPOSDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O7S2/c1-18-7-9-20(10-8-18)30(26,27)16-13-14(21(22)23)3-4-15(16)19(6-5-17)11-12-28-29(2,24)25/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 529.44 g/mol, XLogP of 0.71, 10 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-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 139535291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).