N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide

C12H16N2O2S — CID 97243584

IUPACN-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cccc(S(=O)(=O)N[C@@H](C)C#N)c1
InChIInChI=1S/C12H16N2O2S/c1-9(2)11-5-4-6-12(7-11)17(15,16)14-10(3)8-13/h4-7,9-10,14H,1-3H3/t10-/m0/s1
InChIKeyZVHQVPWRHLNLQC-JTQLQIEISA-N
MW252.34 g/mol
LogP2.00
Rot. Bonds4

About N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide

N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide (PubChem CID 97243584) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide
PubChem CID97243584
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cccc(S(=O)(=O)N[C@@H](C)C#N)c1
InChIInChI=1S/C12H16N2O2S/c1-9(2)11-5-4-6-12(7-11)17(15,16)14-10(3)8-13/h4-7,9-10,14H,1-3H3/t10-/m0/s1
InChIKeyZVHQVPWRHLNLQC-JTQLQIEISA-N
XLogP2.00
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide
CID 97061579
1-tert-butylsulfonyl-3-propan-2-ylbenzene
CID 155313432
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-[2-(methylamino)propyl]-3-propan-2-ylbenzenesulfonamide
CID 120824992
N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide
CID 97243583
N-[cyano(phenyl)methyl]-3-fluorobenzenesulfonamide
CID 60707589
N-(1-cyanoethyl)naphthalene-1-sulfonamide
CID 115766500
3-(1-hydroxyethyl)-N-(1-phenylethyl)benzenesulfonamide
CID 43507304
N-[(2R)-2-(ethylamino)propyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120664627
4-chloro-N-(1-cyanoethyl)-2-methylbenzenesulfonamide
CID 75389587
ethyl-dimethylidene-(3-propan-2-ylphenyl)-λ6-sulfane
CID 142264931
2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide
CID 97243590

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide (CID 97243584) is N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide is CC(C)c1cccc(S(=O)(=O)N[C@@H](C)C#N)c1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide?
The InChIKey is ZVHQVPWRHLNLQC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9(2)11-5-4-6-12(7-11)17(15,16)14-10(3)8-13/h4-7,9-10,14H,1-3H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide?
N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 97243584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).