N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide

C20H23N3O2S2 — CID 90656086

IUPACN-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide
SMILESCC(C)CN(Cc1ccc(-c2cncnc2)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O2S2/c1-16(2)12-23(27(24,25)14-17-6-4-3-5-7-17)13-19-8-9-20(26-19)18-10-21-15-22-11-18/h3-11,15-16H,12-14H2,1-2H3
InChIKeyBSAZYIFDECYVHY-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.19
Rot. Bonds8

About N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide

N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide (PubChem CID 90656086) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide
PubChem CID90656086
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide
SMILESCC(C)CN(Cc1ccc(-c2cncnc2)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O2S2/c1-16(2)12-23(27(24,25)14-17-6-4-3-5-7-17)13-19-8-9-20(26-19)18-10-21-15-22-11-18/h3-11,15-16H,12-14H2,1-2H3
InChIKeyBSAZYIFDECYVHY-UHFFFAOYSA-N
XLogP4.19
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide?
The IUPAC name of N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide (CID 90656086) is N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide is CC(C)CN(Cc1ccc(-c2cncnc2)s1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide?
The InChIKey is BSAZYIFDECYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-16(2)12-23(27(24,25)14-17-6-4-3-5-7-17)13-19-8-9-20(26-19)18-10-21-15-22-11-18/h3-11,15-16H,12-14H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide?
N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide has a molecular weight of 401.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1-phenyl-N-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]methanesulfonamide is sourced from PubChem (CID 90656086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).