N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide

C20H22FN5O4S — CID 67588701

IUPACN-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)NCC(CCS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O4S/c1-30-19-8-7-17(26-13-23-24-25-26)11-18(19)20(27)22-12-15(9-10-31(2,28)29)14-3-5-16(21)6-4-14/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,22,27)
InChIKeyALORYVJWFYPCLM-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.76
Rot. Bonds9

About N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide

N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide (PubChem CID 67588701) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide
PubChem CID67588701
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC NameN-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)NCC(CCS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O4S/c1-30-19-8-7-17(26-13-23-24-25-26)11-18(19)20(27)22-12-15(9-10-31(2,28)29)14-3-5-16(21)6-4-14/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,22,27)
InChIKeyALORYVJWFYPCLM-UHFFFAOYSA-N
XLogP1.76
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide (CID 67588701) is N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide is COc1ccc(-n2cnnn2)cc1C(=O)NCC(CCS(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide?
The InChIKey is ALORYVJWFYPCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-30-19-8-7-17(26-13-23-24-25-26)11-18(19)20(27)22-12-15(9-10-31(2,28)29)14-3-5-16(21)6-4-14/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,22,27).
What are the key properties of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide?
N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide has a molecular weight of 447.49 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 67588701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).