2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene

C11H16N4O7S2 — CID 71777137

IUPAC2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene
SMILESCCN(OS(=O)(=O)SC)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O7S2/c1-5-13(22-24(20,21)23-4)8-6-9(14(16)17)11(12(2)3)10(7-8)15(18)19/h6-7H,5H2,1-4H3
InChIKeyRMQSSARNEIASCC-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.93
Rot. Bonds8

About 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene

2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene (PubChem CID 71777137) has the molecular formula C11H16N4O7S2 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene
PubChem CID71777137
Molecular FormulaC11H16N4O7S2
Molecular Weight380.40 g/mol
Exact Mass380.05
IUPAC Name2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene
SMILESCCN(OS(=O)(=O)SC)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O7S2/c1-5-13(22-24(20,21)23-4)8-6-9(14(16)17)11(12(2)3)10(7-8)15(18)19/h6-7H,5H2,1-4H3
InChIKeyRMQSSARNEIASCC-UHFFFAOYSA-N
XLogP1.93
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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,4-diethyl-N-methoxy-2,6-dinitroaniline
CID 21329883
methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54212165
1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione
CID 174881597
2-methoxy-N,N-dimethyl-4,6-dinitroaniline
CID 50879932
N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate
CID 44887227
N-ethyl-N-(4-methoxy-2,6-dinitrophenyl)hydroxylamine
CID 87512299
N,N-dimethyl-2,4-dinitronaphthalen-1-amine
CID 71346683
4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
CID 158325529
methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
CID 134129743
2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
CID 20563849
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene?
The IUPAC name of 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene (CID 71777137) is 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene.
What is the SMILES notation for 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene?
The canonical SMILES for 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene is CCN(OS(=O)(=O)SC)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene?
The InChIKey is RMQSSARNEIASCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O7S2/c1-5-13(22-24(20,21)23-4)8-6-9(14(16)17)11(12(2)3)10(7-8)15(18)19/h6-7H,5H2,1-4H3.
What are the key properties of 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene?
2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene has a molecular weight of 380.40 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[ethyl(methylsulfanylsulfonyloxy)amino]-1,3-dinitrobenzene is sourced from PubChem (CID 71777137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).