N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C22H23N3O2S2 — CID 90656085

IUPACN-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(-c2ccc(C#N)nc2)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H23N3O2S2/c1-17(2)14-25(29(26,27)16-18-6-4-3-5-7-18)15-21-10-11-22(28-21)19-8-9-20(12-23)24-13-19/h3-11,13,17H,14-16H2,1-2H3
InChIKeyTVYAXFAMENEYDM-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.67
Rot. Bonds8

About N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 90656085) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID90656085
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC NameN-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(-c2ccc(C#N)nc2)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H23N3O2S2/c1-17(2)14-25(29(26,27)16-18-6-4-3-5-7-18)15-21-10-11-22(28-21)19-8-9-20(12-23)24-13-19/h3-11,13,17H,14-16H2,1-2H3
InChIKeyTVYAXFAMENEYDM-UHFFFAOYSA-N
XLogP4.67
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 90656085) is N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(C)CN(Cc1ccc(-c2ccc(C#N)nc2)s1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is TVYAXFAMENEYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-17(2)14-25(29(26,27)16-18-6-4-3-5-7-18)15-21-10-11-22(28-21)19-8-9-20(12-23)24-13-19/h3-11,13,17H,14-16H2,1-2H3.
What are the key properties of N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 425.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-cyano-3-pyridinyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 90656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).