N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide

C13H17N3O4S — CID 61384880

IUPACN-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4S/c1-4-15(9-10(2)8-14)21(19,20)13-7-5-6-12(11(13)3)16(17)18/h5-7,10H,4,9H2,1-3H3
InChIKeyWXBSGVXFQFKONW-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.07
Rot. Bonds6

About N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide

N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 61384880) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
PubChem CID61384880
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4S/c1-4-15(9-10(2)8-14)21(19,20)13-7-5-6-12(11(13)3)16(17)18/h5-7,10H,4,9H2,1-3H3
InChIKeyWXBSGVXFQFKONW-UHFFFAOYSA-N
XLogP2.07
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 46595810
4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
CID 107343312

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide (CID 61384880) is N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is WXBSGVXFQFKONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-4-15(9-10(2)8-14)21(19,20)13-7-5-6-12(11(13)3)16(17)18/h5-7,10H,4,9H2,1-3H3.
What are the key properties of N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide?
N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61384880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).