N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide

C13H21N3O4S — CID 61014886

IUPACN-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C13H21N3O4S/c1-3-15(21(2,19)20)10-4-9-14-11-12-5-7-13(8-6-12)16(17)18/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyYXOXBCJCNYERME-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.36
Rot. Bonds9

About N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide

N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide (PubChem CID 61014886) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide
PubChem CID61014886
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C13H21N3O4S/c1-3-15(21(2,19)20)10-4-9-14-11-12-5-7-13(8-6-12)16(17)18/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyYXOXBCJCNYERME-UHFFFAOYSA-N
XLogP1.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[3-[(4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903483
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
CID 119108160
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
N,N-diethyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 60926865
N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 62634188
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 62477733
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide (CID 61014886) is N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide is CCN(CCCNCc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is YXOXBCJCNYERME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-15(21(2,19)20)10-4-9-14-11-12-5-7-13(8-6-12)16(17)18/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide?
N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 61014886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).