3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide

C10H10ClN3O4S — CID 8800325

IUPAC3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4S/c1-7-9(11)5-8(6-10(7)14(15)16)19(17,18)13-4-2-3-12/h5-6,13H,2,4H2,1H3
InChIKeySISAUFMUNCUWSE-UHFFFAOYSA-N
MW303.73 g/mol
LogP1.75
Rot. Bonds5

About 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 8800325) has the molecular formula C10H10ClN3O4S and a molecular weight of 303.73 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
PubChem CID8800325
Molecular FormulaC10H10ClN3O4S
Molecular Weight303.73 g/mol
Exact Mass303.01
IUPAC Name3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4S/c1-7-9(11)5-8(6-10(7)14(15)16)19(17,18)13-4-2-3-12/h5-6,13H,2,4H2,1H3
InChIKeySISAUFMUNCUWSE-UHFFFAOYSA-N
XLogP1.75
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 51.75
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-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide (CID 8800325) is 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)NCCC#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is SISAUFMUNCUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O4S/c1-7-9(11)5-8(6-10(7)14(15)16)19(17,18)13-4-2-3-12/h5-6,13H,2,4H2,1H3.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 303.73 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8800325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).