methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate

C17H26N4O8S — CID 54528978

IUPACmethyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
SMILESCCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(C)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O8S/c1-5-7-9-19(10-8-6-2)16-14(20(23)24)11-13(12-15(16)21(25)26)30(27,28)18(3)17(22)29-4/h11-12H,5-10H2,1-4H3
InChIKeyYVDARSGUKQGSDF-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.30
Rot. Bonds11

About methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate

methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate (PubChem CID 54528978) has the molecular formula C17H26N4O8S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
PubChem CID54528978
Molecular FormulaC17H26N4O8S
Molecular Weight446.48 g/mol
Exact Mass446.15
IUPAC Namemethyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
SMILESCCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(C)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O8S/c1-5-7-9-19(10-8-6-2)16-14(20(23)24)11-13(12-15(16)21(25)26)30(27,28)18(3)17(22)29-4/h11-12H,5-10H2,1-4H3
InChIKeyYVDARSGUKQGSDF-UHFFFAOYSA-N
XLogP3.30
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54212165
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
CID 11774373
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7948730
N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
CID 21419479
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide
CID 154121190
methyl 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403802
methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
CID 46633491

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
The IUPAC name of methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate (CID 54528978) is methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
The canonical SMILES for methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate is CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(C)C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
The InChIKey is YVDARSGUKQGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O8S/c1-5-7-9-19(10-8-6-2)16-14(20(23)24)11-13(12-15(16)21(25)26)30(27,28)18(3)17(22)29-4/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate has a molecular weight of 446.48 g/mol, XLogP of 3.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate is sourced from PubChem (CID 54528978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).