4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide

C14H22N4O2S — CID 43256371

IUPAC4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
SMILESCN(C)CC(C)(C)CNS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C14H22N4O2S/c1-14(2,10-18(3)4)9-17-21(19,20)13-6-5-12(16)7-11(13)8-15/h5-7,17H,9-10,16H2,1-4H3
InChIKeyITPZHHHRBYBDRU-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.01
Rot. Bonds6

About 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide

4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide (PubChem CID 43256371) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
PubChem CID43256371
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
SMILESCN(C)CC(C)(C)CNS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C14H22N4O2S/c1-14(2,10-18(3)4)9-17-21(19,20)13-6-5-12(16)7-11(13)8-15/h5-7,17H,9-10,16H2,1-4H3
InChIKeyITPZHHHRBYBDRU-UHFFFAOYSA-N
XLogP1.01
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbenzenesulfonamide
CID 29041934
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274839
4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
5-amino-2-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
CID 29033224
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
4-amino-2-cyano-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
CID 82945076
4-amino-2-cyano-N,N-dimethylbenzenesulfonamide
CID 43256213
4-amino-2-cyano-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 63822731
1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
CID 116646560
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682
4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
CID 106219873
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzenesulfonamide
CID 106140315

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide (CID 43256371) is 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide is CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide?
The InChIKey is ITPZHHHRBYBDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-14(2,10-18(3)4)9-17-21(19,20)13-6-5-12(16)7-11(13)8-15/h5-7,17H,9-10,16H2,1-4H3.
What are the key properties of 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide?
4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide is sourced from PubChem (CID 43256371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).