2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate

C18H28BrN5O9S2 — CID 139535393

IUPAC2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCN1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)CCC1
InChIInChI=1S/C18H28BrN5O9S2/c1-20-6-3-8-22(9-4-7-20)35(31,32)17-14-15(23(25)26)13-16(24(27)28)18(17)21(10-5-19)11-12-33-34(2,29)30/h13-14H,3-12H2,1-2H3
InChIKeyAOYKYKXGBCKQLE-UHFFFAOYSA-N
MW602.49 g/mol
LogP1.40
Rot. Bonds11

About 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate (PubChem CID 139535393) has the molecular formula C18H28BrN5O9S2 and a molecular weight of 602.49 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
PubChem CID139535393
Molecular FormulaC18H28BrN5O9S2
Molecular Weight602.49 g/mol
Exact Mass601.05
IUPAC Name2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCN1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)CCC1
InChIInChI=1S/C18H28BrN5O9S2/c1-20-6-3-8-22(9-4-7-20)35(31,32)17-14-15(23(25)26)13-16(24(27)28)18(17)21(10-5-19)11-12-33-34(2,29)30/h13-14H,3-12H2,1-2H3
InChIKeyAOYKYKXGBCKQLE-UHFFFAOYSA-N
XLogP1.40
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
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-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 156676533
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate (CID 139535393) is 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate is CN1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)CCC1.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate?
The InChIKey is AOYKYKXGBCKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN5O9S2/c1-20-6-3-8-22(9-4-7-20)35(31,32)17-14-15(23(25)26)13-16(24(27)28)18(17)21(10-5-19)11-12-33-34(2,29)30/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate has a molecular weight of 602.49 g/mol, XLogP of 1.40, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 139535393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).