N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide

C12H15N3O4S — CID 62653124

IUPACN-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(C)C#N)cc1C
InChIInChI=1S/C12H15N3O4S/c1-8(6-13)7-14-20(18,19)12-5-10(3)9(2)4-11(12)15(16)17/h4-5,8,14H,7H2,1-3H3
InChIKeyFRLRLQOLDZQWTF-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.65
Rot. Bonds5

About N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide

N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide (PubChem CID 62653124) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
PubChem CID62653124
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(C)C#N)cc1C
InChIInChI=1S/C12H15N3O4S/c1-8(6-13)7-14-20(18,19)12-5-10(3)9(2)4-11(12)15(16)17/h4-5,8,14H,7H2,1-3H3
InChIKeyFRLRLQOLDZQWTF-UHFFFAOYSA-N
XLogP1.65
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
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-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide
CID 71983613
N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62498938
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
2-amino-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 30057072

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide (CID 62653124) is N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(C)C#N)cc1C.
What is the InChIKey of N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The InChIKey is FRLRLQOLDZQWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-8(6-13)7-14-20(18,19)12-5-10(3)9(2)4-11(12)15(16)17/h4-5,8,14H,7H2,1-3H3.
What are the key properties of N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62653124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).