N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide

C13H15N3O4S — CID 60580061

IUPACN-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-10-3-6-12(9-13(10)16(17)18)21(19,20)15(8-2-7-14)11-4-5-11/h3,6,9,11H,2,4-5,8H2,1H3
InChIKeyAOESSEDHDYFLFJ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.97
Rot. Bonds6

About N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide

N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 60580061) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
PubChem CID60580061
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-10-3-6-12(9-13(10)16(17)18)21(19,20)15(8-2-7-14)11-4-5-11/h3,6,9,11H,2,4-5,8H2,1H3
InChIKeyAOESSEDHDYFLFJ-UHFFFAOYSA-N
XLogP1.97
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.97
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

N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60580837
N-(2-cyanoethyl)-N-cyclopropyl-4-propan-2-ylbenzenesulfonamide
CID 3456731
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide
CID 82843646
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
N-(2-cyanoethyl)-N-cyclopropyl-2-(methylamino)pyridine-4-sulfonamide
CID 62158783
N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
CID 62020689
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026
4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 2777388
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106504507

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide (CID 60580061) is N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC#N)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is AOESSEDHDYFLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-10-3-6-12(9-13(10)16(17)18)21(19,20)15(8-2-7-14)11-4-5-11/h3,6,9,11H,2,4-5,8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide?
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 309.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 60580061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).