2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide

C14H19N3O3S — CID 27302954

IUPAC2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O3S/c1-11(2)16-14(18)9-17(3)21(19,20)10-13-6-4-12(8-15)5-7-13/h4-7,11H,9-10H2,1-3H3,(H,16,18)
InChIKeyPTHKYIFFYUPZKP-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.84
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide

2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 27302954) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide
PubChem CID27302954
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O3S/c1-11(2)16-14(18)9-17(3)21(19,20)10-13-6-4-12(8-15)5-7-13/h4-7,11H,9-10H2,1-3H3,(H,16,18)
InChIKeyPTHKYIFFYUPZKP-UHFFFAOYSA-N
XLogP0.84
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide (CID 27302954) is 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is PTHKYIFFYUPZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-11(2)16-14(18)9-17(3)21(19,20)10-13-6-4-12(8-15)5-7-13/h4-7,11H,9-10H2,1-3H3,(H,16,18).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide?
2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 309.39 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 27302954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).