methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate

C14H20N4O8S — CID 54212165

IUPACmethyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
SMILESCCCN(CC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(C)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O8S/c1-5-7-16(6-2)13-11(17(20)21)8-10(9-12(13)18(22)23)27(24,25)15(3)14(19)26-4/h8-9H,5-7H2,1-4H3
InChIKeyPWRKJICEWDVEJF-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.13
Rot. Bonds8

About methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate

methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate (PubChem CID 54212165) has the molecular formula C14H20N4O8S and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
PubChem CID54212165
Molecular FormulaC14H20N4O8S
Molecular Weight404.40 g/mol
Exact Mass404.10
IUPAC Namemethyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
SMILESCCCN(CC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(C)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O8S/c1-5-7-16(6-2)13-11(17(20)21)8-10(9-12(13)18(22)23)27(24,25)15(3)14(19)26-4/h8-9H,5-7H2,1-4H3
InChIKeyPWRKJICEWDVEJF-UHFFFAOYSA-N
XLogP2.13
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.13
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-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253
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
5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
CID 139918878
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
CID 54243892
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
CID 46633491
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
The IUPAC name of methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate (CID 54212165) is methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate is CCCN(CC)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-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
The InChIKey is PWRKJICEWDVEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O8S/c1-5-7-16(6-2)13-11(17(20)21)8-10(9-12(13)18(22)23)27(24,25)15(3)14(19)26-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate?
methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate has a molecular weight of 404.40 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate is sourced from PubChem (CID 54212165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).