2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide

C20H22N6O9S — CID 88957986

IUPAC2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O9S/c1-12(2)9-10-21-20(27)13(22-18-14(23(28)29)5-3-6-15(18)24(30)31)11-36-19-16(25(32)33)7-4-8-17(19)26(34)35/h3-8,12-13,22H,9-11H2,1-2H3,(H,21,27)
InChIKeyKJNMALJFBOQGHA-UHFFFAOYSA-N
MW522.50 g/mol
LogP4.05
Rot. Bonds13

About 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide

2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 88957986) has the molecular formula C20H22N6O9S and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID88957986
Molecular FormulaC20H22N6O9S
Molecular Weight522.50 g/mol
Exact Mass522.12
IUPAC Name2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O9S/c1-12(2)9-10-21-20(27)13(22-18-14(23(28)29)5-3-6-15(18)24(30)31)11-36-19-16(25(32)33)7-4-8-17(19)26(34)35/h3-8,12-13,22H,9-11H2,1-2H3,(H,21,27)
InChIKeyKJNMALJFBOQGHA-UHFFFAOYSA-N
XLogP4.05
TPSA213.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide
CID 159499111
(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide
CID 118500606
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
4-amino-N-(2-fluoro-6-nitrophenyl)-2-methylbutanamide
CID 81310021
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide (CID 88957986) is 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is KJNMALJFBOQGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O9S/c1-12(2)9-10-21-20(27)13(22-18-14(23(28)29)5-3-6-15(18)24(30)31)11-36-19-16(25(32)33)7-4-8-17(19)26(34)35/h3-8,12-13,22H,9-11H2,1-2H3,(H,21,27).
What are the key properties of 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 522.50 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 88957986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).