4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline

C13H19N3O6S — CID 20848

IUPAC4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3
InChIKeyUMKANAFDOQQUKE-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.53
Rot. Bonds8

About 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline

4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline (PubChem CID 20848) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline.

Molecular Properties

Compound Name4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline
PubChem CID20848
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3
InChIKeyUMKANAFDOQQUKE-UHFFFAOYSA-N
XLogP2.53
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Oryzalin
CID 29393
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
Benzenesulfonic acid, 4-(dipropylamino)-3,5-dinitro-
CID 12117929
Oryzalin metabolite OR-41
CID 54048874
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
Oryzalin metabolite OR-4
CID 139594459
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-Piperidino-3-nitrophenyl sulfone
CID 286033
1-[2-Nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine
CID 2894729

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline?
The IUPAC name of 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline (CID 20848) is 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline.
What is the SMILES notation for 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline?
The canonical SMILES for 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline is CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline?
The InChIKey is UMKANAFDOQQUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline?
4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline has a molecular weight of 345.38 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline is sourced from PubChem (CID 20848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).