N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C11H13N3O4S — CID 55023407

IUPACN-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCCC#N)c1C
InChIInChI=1S/C11H13N3O4S/c1-8-6-10(14(15)16)7-11(9(8)2)19(17,18)13-5-3-4-12/h6-7,13H,3,5H2,1-2H3
InChIKeyUYOIQRNLFUPIBI-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.40
Rot. Bonds5

About N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 55023407) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID55023407
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCCC#N)c1C
InChIInChI=1S/C11H13N3O4S/c1-8-6-10(14(15)16)7-11(9(8)2)19(17,18)13-5-3-4-12/h6-7,13H,3,5H2,1-2H3
InChIKeyUYOIQRNLFUPIBI-UHFFFAOYSA-N
XLogP1.40
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.40
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

2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 55023407) is N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCCC#N)c1C.
What is the InChIKey of N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is UYOIQRNLFUPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-8-6-10(14(15)16)7-11(9(8)2)19(17,18)13-5-3-4-12/h6-7,13H,3,5H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 55023407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).