2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate

C17H27BrN4O7S2 — CID 139540770

IUPAC2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(C)CC2)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C17H27BrN4O7S2/c1-14-12-15(22(23)24)13-16(31(27,28)21-8-6-19(2)7-9-21)17(14)20(5-4-18)10-11-29-30(3,25)26/h12-13H,4-11H2,1-3H3
InChIKeyVXCWGPGXZMXCSI-UHFFFAOYSA-N
MW543.46 g/mol
LogP1.02
Rot. Bonds10

About 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate (PubChem CID 139540770) has the molecular formula C17H27BrN4O7S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
PubChem CID139540770
Molecular FormulaC17H27BrN4O7S2
Molecular Weight543.46 g/mol
Exact Mass542.05
IUPAC Name2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(C)CC2)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C17H27BrN4O7S2/c1-14-12-15(22(23)24)13-16(31(27,28)21-8-6-19(2)7-9-21)17(14)20(5-4-18)10-11-29-30(3,25)26/h12-13H,4-11H2,1-3H3
InChIKeyVXCWGPGXZMXCSI-UHFFFAOYSA-N
XLogP1.02
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 51.02
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)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
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-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 156676533
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)
CID 162223745

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate (CID 139540770) is 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(C)CC2)c1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is VXCWGPGXZMXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O7S2/c1-14-12-15(22(23)24)13-16(31(27,28)21-8-6-19(2)7-9-21)17(14)20(5-4-18)10-11-29-30(3,25)26/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 543.46 g/mol, XLogP of 1.02, 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-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 139540770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).