N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide

C23H27NO4S3 — CID 25234324

IUPACN-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H27NO4S3/c1-18(2)15-24(31(27,28)17-19-8-5-4-6-9-19)16-21-12-13-23(29-21)20-10-7-11-22(14-20)30(3,25)26/h4-14,18H,15-17H2,1-3H3
InChIKeyPDAASAKPBNZZQB-UHFFFAOYSA-N
MW477.67 g/mol
LogP4.81
Rot. Bonds9

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

N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide (PubChem CID 25234324) has the molecular formula C23H27NO4S3 and a molecular weight of 477.67 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide
PubChem CID25234324
Molecular FormulaC23H27NO4S3
Molecular Weight477.67 g/mol
Exact Mass477.11
IUPAC NameN-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H27NO4S3/c1-18(2)15-24(31(27,28)17-19-8-5-4-6-9-19)16-21-12-13-23(29-21)20-10-7-11-22(14-20)30(3,25)26/h4-14,18H,15-17H2,1-3H3
InChIKeyPDAASAKPBNZZQB-UHFFFAOYSA-N
XLogP4.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide (CID 25234324) is N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide is CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is PDAASAKPBNZZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S3/c1-18(2)15-24(31(27,28)17-19-8-5-4-6-9-19)16-21-12-13-23(29-21)20-10-7-11-22(14-20)30(3,25)26/h4-14,18H,15-17H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide?
N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 477.67 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 25234324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).