1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide

C13H20N2O4S — CID 52561105

IUPAC1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
SMILESCCCN(CCC)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-3-9-14(10-4-2)20(18,19)11-12-5-7-13(8-6-12)15(16)17/h5-8H,3-4,9-11H2,1-2H3
InChIKeySERYCOVBWTYMIF-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.55
Rot. Bonds8

About 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide

1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide (PubChem CID 52561105) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
PubChem CID52561105
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
SMILESCCCN(CCC)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-3-9-14(10-4-2)20(18,19)11-12-5-7-13(8-6-12)15(16)17/h5-8H,3-4,9-11H2,1-2H3
InChIKeySERYCOVBWTYMIF-UHFFFAOYSA-N
XLogP2.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-ethyl-1-(4-nitrophenyl)-N-pyridin-4-ylmethanesulfonamide
CID 154750058
N-hydroxy-3-[methylsulfonyl-[(4-nitrophenyl)methyl]amino]propanamide
CID 10852942
2-methyl-2-[methyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62819052
N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 47402468
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 79648197
1-(4-nitrophenyl)-N-phenyl-N-(2-phenylethyl)methanesulfonamide
CID 56587034
ethane;1-nitro-4-propylbenzene
CID 123575523
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 55913663
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 102675871
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide?
The IUPAC name of 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide (CID 52561105) is 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide?
The canonical SMILES for 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide is CCCN(CCC)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide?
The InChIKey is SERYCOVBWTYMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-9-14(10-4-2)20(18,19)11-12-5-7-13(8-6-12)15(16)17/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide?
1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide is sourced from PubChem (CID 52561105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).