N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline

C15H22Br2N4O4S — CID 139535447

IUPACN,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCNCC2)c1N(CCBr)CCBr
InChIInChI=1S/C15H22Br2N4O4S/c1-12-10-13(21(22)23)11-14(15(12)19(6-2-16)7-3-17)26(24,25)20-8-4-18-5-9-20/h10-11,18H,2-9H2,1H3
InChIKeyUWNYUFDTHMHDMB-UHFFFAOYSA-N
MW514.24 g/mol
LogP2.09
Rot. Bonds8

About N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline

N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline (PubChem CID 139535447) has the molecular formula C15H22Br2N4O4S and a molecular weight of 514.24 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
PubChem CID139535447
Molecular FormulaC15H22Br2N4O4S
Molecular Weight514.24 g/mol
Exact Mass511.97
IUPAC NameN,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCNCC2)c1N(CCBr)CCBr
InChIInChI=1S/C15H22Br2N4O4S/c1-12-10-13(21(22)23)11-14(15(12)19(6-2-16)7-3-17)26(24,25)20-8-4-18-5-9-20/h10-11,18H,2-9H2,1H3
InChIKeyUWNYUFDTHMHDMB-UHFFFAOYSA-N
XLogP2.09
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
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
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-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
CID 156676503
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
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
N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline
CID 156676527
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline?
The IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline (CID 139535447) is N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline.
What is the SMILES notation for N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline?
The canonical SMILES for N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCNCC2)c1N(CCBr)CCBr.
What is the InChIKey of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline?
The InChIKey is UWNYUFDTHMHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N4O4S/c1-12-10-13(21(22)23)11-14(15(12)19(6-2-16)7-3-17)26(24,25)20-8-4-18-5-9-20/h10-11,18H,2-9H2,1H3.
What are the key properties of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline?
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline has a molecular weight of 514.24 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline is sourced from PubChem (CID 139535447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).