N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide

C18H21N3O2S — CID 119976036

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide
SMILESCC(C)c1ccc(C(N)CNS(=O)(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(2)15-6-8-16(9-7-15)18(20)12-21-24(22,23)17-5-3-4-14(10-17)11-19/h3-10,13,18,21H,12,20H2,1-2H3
InChIKeyUYLNQKCOGAXFNN-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.66
Rot. Bonds6

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide (PubChem CID 119976036) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide
PubChem CID119976036
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide
SMILESCC(C)c1ccc(C(N)CNS(=O)(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(2)15-6-8-16(9-7-15)18(20)12-21-24(22,23)17-5-3-4-14(10-17)11-19/h3-10,13,18,21H,12,20H2,1-2H3
InChIKeyUYLNQKCOGAXFNN-UHFFFAOYSA-N
XLogP2.66
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-4-methylpentyl)-3-cyanobenzenesulfonamide
CID 43606402
3-cyano-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
CID 120664547
3-cyano-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 61060484
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
2-[(3-cyanophenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 115569559
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]methanesulfonamide
CID 75431092
N-[3-(4-chlorophenyl)-2-(3-cyanophenyl)butyl]naphthalene-2-sulfonamide
CID 69343924
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 47006104
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide (CID 119976036) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide is CC(C)c1ccc(C(N)CNS(=O)(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide?
The InChIKey is UYLNQKCOGAXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13(2)15-6-8-16(9-7-15)18(20)12-21-24(22,23)17-5-3-4-14(10-17)11-19/h3-10,13,18,21H,12,20H2,1-2H3.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 119976036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).