2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide

C12H16N4O4S — CID 62151323

IUPAC2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H16N4O4S/c1-3-15(8-9(2)7-13)21(19,20)12-6-10(16(17)18)4-5-11(12)14/h4-6,9H,3,8,14H2,1-2H3
InChIKeySAYPTXAQIQUDEX-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.35
Rot. Bonds6

About 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide

2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide (PubChem CID 62151323) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
PubChem CID62151323
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H16N4O4S/c1-3-15(8-9(2)7-13)21(19,20)12-6-10(16(17)18)4-5-11(12)14/h4-6,9H,3,8,14H2,1-2H3
InChIKeySAYPTXAQIQUDEX-UHFFFAOYSA-N
XLogP1.35
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 61384880
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 61141061
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
CID 107343312
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide (CID 62151323) is 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide?
The InChIKey is SAYPTXAQIQUDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-3-15(8-9(2)7-13)21(19,20)12-6-10(16(17)18)4-5-11(12)14/h4-6,9H,3,8,14H2,1-2H3.
What are the key properties of 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide?
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62151323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).