N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline

C18H27Br2N3O4S — CID 156676527

IUPACN,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)C2CCCN(C)CC2)c1N(CCBr)CCBr
InChIInChI=1S/C18H27Br2N3O4S/c1-14-12-15(23(24)25)13-17(18(14)22(10-6-19)11-7-20)28(26,27)16-4-3-8-21(2)9-5-16/h12-13,16H,3-11H2,1-2H3
InChIKeyAXEVKULBTGMBBU-UHFFFAOYSA-N
MW541.31 g/mol
LogP3.76
Rot. Bonds8

About N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline

N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline (PubChem CID 156676527) has the molecular formula C18H27Br2N3O4S and a molecular weight of 541.31 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline
PubChem CID156676527
Molecular FormulaC18H27Br2N3O4S
Molecular Weight541.31 g/mol
Exact Mass539.01
IUPAC NameN,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)C2CCCN(C)CC2)c1N(CCBr)CCBr
InChIInChI=1S/C18H27Br2N3O4S/c1-14-12-15(23(24)25)13-17(18(14)22(10-6-19)11-7-20)28(26,27)16-4-3-8-21(2)9-5-16/h12-13,16H,3-11H2,1-2H3
InChIKeyAXEVKULBTGMBBU-UHFFFAOYSA-N
XLogP3.76
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
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-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
CID 156676503
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-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 159224455
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline?
The IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline (CID 156676527) is N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline.
What is the SMILES notation for N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline?
The canonical SMILES for N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)C2CCCN(C)CC2)c1N(CCBr)CCBr.
What is the InChIKey of N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline?
The InChIKey is AXEVKULBTGMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br2N3O4S/c1-14-12-15(23(24)25)13-17(18(14)22(10-6-19)11-7-20)28(26,27)16-4-3-8-21(2)9-5-16/h12-13,16H,3-11H2,1-2H3.
What are the key properties of N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline?
N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline has a molecular weight of 541.31 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline is sourced from PubChem (CID 156676527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).