3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide

C12H17N3O2S — CID 61138827

IUPAC3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CC(C)C#N)c1
InChIInChI=1S/C12H17N3O2S/c1-9-4-11(14)6-12(5-9)18(16,17)15(3)8-10(2)7-13/h4-6,10H,8,14H2,1-3H3
InChIKeyLXNDNRZKAHRBES-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.36
Rot. Bonds4

About 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide

3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide (PubChem CID 61138827) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide
PubChem CID61138827
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CC(C)C#N)c1
InChIInChI=1S/C12H17N3O2S/c1-9-4-11(14)6-12(5-9)18(16,17)15(3)8-10(2)7-13/h4-6,10H,8,14H2,1-3H3
InChIKeyLXNDNRZKAHRBES-UHFFFAOYSA-N
XLogP1.36
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,6-dichloro-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 61139208
3-amino-N-ethyl-N,5-dimethylbenzenesulfonamide
CID 43263056
N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 42961147
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
2-chloro-N-(2-cyanopropyl)-N-methylpyridine-4-sulfonamide
CID 61046101
3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 47204653
2-[(3-amino-5-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 61115052
N-(2-cyanopropyl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 62158366
5-chloro-N-(2-cyanopropyl)-6-hydrazinyl-N-methylpyridine-3-sulfonamide
CID 64608758
4-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107652736
3-amino-N-cyclopropyl-N,5-dimethylbenzenesulfonamide
CID 43264620
2-[(3-amino-5-methylphenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 61125979

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide (CID 61138827) is 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(C)CC(C)C#N)c1.
What is the InChIKey of 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide?
The InChIKey is LXNDNRZKAHRBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-4-11(14)6-12(5-9)18(16,17)15(3)8-10(2)7-13/h4-6,10H,8,14H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide?
3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanopropyl)-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 61138827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).