methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate

C17H26N4O8S — CID 54572253

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

About methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate

methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate (PubChem CID 54572253) has the molecular formula C17H26N4O8S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
PubChem CID54572253
Molecular FormulaC17H26N4O8S
Molecular Weight446.48 g/mol
Exact Mass446.15
IUPAC Namemethyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(CCC)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O8S/c1-5-8-18(9-6-2)16-14(20(23)24)11-13(12-15(16)21(25)26)30(27,28)19(10-7-3)17(22)29-4/h11-12H,5-10H2,1-4H3
InChIKeyZYDIJPGSFRYONR-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-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978
4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
CID 11774373
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide
CID 154121190
2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
CID 54538994
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
CID 139918878
1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
CID 54243892

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate?
The IUPAC name of methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate (CID 54572253) is methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate.
What is the SMILES notation for methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate?
The canonical SMILES for methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate is CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(CCC)C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate?
The InChIKey is ZYDIJPGSFRYONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O8S/c1-5-8-18(9-6-2)16-14(20(23)24)11-13(12-15(16)21(25)26)30(27,28)19(10-7-3)17(22)29-4/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate?
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate 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-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate is sourced from PubChem (CID 54572253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).