3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide

C15H21N3O2S — CID 106504507

IUPAC3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(CCC#N)C2CC2)c1C
InChIInChI=1S/C15H21N3O2S/c1-10-9-14(17)12(3)15(11(10)2)21(19,20)18(8-4-7-16)13-5-6-13/h9,13H,4-6,8,17H2,1-3H3
InChIKeyIIIIRWQGMMZYEF-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.26
Rot. Bonds5

About 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide (PubChem CID 106504507) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
PubChem CID106504507
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(CCC#N)C2CC2)c1C
InChIInChI=1S/C15H21N3O2S/c1-10-9-14(17)12(3)15(11(10)2)21(19,20)18(8-4-7-16)13-5-6-13/h9,13H,4-6,8,17H2,1-3H3
InChIKeyIIIIRWQGMMZYEF-UHFFFAOYSA-N
XLogP2.26
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.26
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

3-amino-N,N-diethyl-4,5-dimethylbenzene-1-sulfonamide
CID 4962712
5-amino-2,3-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61107730
5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61109180
3-amino-N-cyclopropyl-2,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61602850
3-amino-N-cyclopropyl-4,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61602969
5-amino-N-cyclopropyl-2,3-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61603044
5-amino-N-ethyl-2,3-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61603109
5-amino-N,2,3-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 65535360
3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 79884964
5-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896654
5-amino-N-(2-cyanoethyl)-N-cyclopropyl-4-fluoro-2-methylbenzenesulfonamide
CID 80167340
5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide
CID 80646344

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide (CID 106504507) is 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)N(CCC#N)C2CC2)c1C.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide?
The InChIKey is IIIIRWQGMMZYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-9-14(17)12(3)15(11(10)2)21(19,20)18(8-4-7-16)13-5-6-13/h9,13H,4-6,8,17H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 106504507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).