N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline

C16H19Br2N3O5S — CID 156676449

IUPACN,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCOCC2)c1N(CCBr)CCBr
InChIInChI=1S/C16H19Br2N3O5S/c1-2-13-11-14(21(22)23)12-15(16(13)19(5-3-17)6-4-18)27(24,25)20-7-9-26-10-8-20/h1,11-12H,3-10H2
InChIKeyWLHATWDUQDPGLK-UHFFFAOYSA-N
MW525.22 g/mol
LogP2.19
Rot. Bonds8

About N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline

N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 156676449) has the molecular formula C16H19Br2N3O5S and a molecular weight of 525.22 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID156676449
Molecular FormulaC16H19Br2N3O5S
Molecular Weight525.22 g/mol
Exact Mass522.94
IUPAC NameN,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCOCC2)c1N(CCBr)CCBr
InChIInChI=1S/C16H19Br2N3O5S/c1-2-13-11-14(21(22)23)12-15(16(13)19(5-3-17)6-4-18)27(24,25)20-7-9-26-10-8-20/h1,11-12H,3-10H2
InChIKeyWLHATWDUQDPGLK-UHFFFAOYSA-N
XLogP2.19
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.22
LogP ≤ 52.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 170353120
2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
CID 156676600
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline
CID 176780749
2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline
CID 176780758
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline
CID 176780813
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-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
CID 156676596
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline (CID 156676449) is N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline is C#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCOCC2)c1N(CCBr)CCBr.
What is the InChIKey of N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is WLHATWDUQDPGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2N3O5S/c1-2-13-11-14(21(22)23)12-15(16(13)19(5-3-17)6-4-18)27(24,25)20-7-9-26-10-8-20/h1,11-12H,3-10H2.
What are the key properties of N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline?
N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 525.22 g/mol, XLogP of 2.19, 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-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 156676449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).