3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide

C13H19N3O2S — CID 79889751

IUPAC3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)C(C)CC#N)c1
InChIInChI=1S/C13H19N3O2S/c1-9-7-12(15)11(3)13(8-9)19(17,18)16(4)10(2)5-6-14/h7-8,10H,5,15H2,1-4H3
InChIKeyPKZIBTCYCBKEPS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.81
Rot. Bonds4

About 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide

3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide (PubChem CID 79889751) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
PubChem CID79889751
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)C(C)CC#N)c1
InChIInChI=1S/C13H19N3O2S/c1-9-7-12(15)11(3)13(8-9)19(17,18)16(4)10(2)5-6-14/h7-8,10H,5,15H2,1-4H3
InChIKeyPKZIBTCYCBKEPS-UHFFFAOYSA-N
XLogP1.81
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.81
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
3-amino-N,N,4,5-tetramethylbenzene-1-sulfonamide
CID 4962713
3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide
CID 71874370
4-Amino-2,5-dimethylbenzenesulfonamide
CID 21567624
3-amino-4-fluoro-N,N,5-trimethylbenzenesulfonamide
CID 24270665
3-amino-N,N-diethyl-4-fluoro-5-methylbenzenesulfonamide
CID 24270687
2-Fluoro-3-methyl-5-piperidin-1-ylsulfonylaniline
CID 24270733
5-(Azepan-1-ylsulfonyl)-2-fluoro-3-methylaniline
CID 24270751
3-amino-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891164
3-amino-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61104927
3-amino-N-butyl-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105298
3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105301

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide (CID 79889751) is 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)N(C)C(C)CC#N)c1.
What is the InChIKey of 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide?
The InChIKey is PKZIBTCYCBKEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-7-12(15)11(3)13(8-9)19(17,18)16(4)10(2)5-6-14/h7-8,10H,5,15H2,1-4H3.
What are the key properties of 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide?
3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 79889751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).