N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide

C20H21Cl2N5O4S — CID 18726433

IUPACN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C20H21Cl2N5O4S/c1-3-18(25-32(29,30)14-9-7-13(31-2)8-10-14)19(28)12-27-24-20(23-26-27)11-15-16(21)5-4-6-17(15)22/h4-10,18,25H,3,11-12H2,1-2H3
InChIKeyUBSIFBSJBGOUNU-UHFFFAOYSA-N
MW498.39 g/mol
LogP2.91
Rot. Bonds10

About N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide

N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 18726433) has the molecular formula C20H21Cl2N5O4S and a molecular weight of 498.39 g/mol. Its IUPAC name is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide
PubChem CID18726433
Molecular FormulaC20H21Cl2N5O4S
Molecular Weight498.39 g/mol
Exact Mass497.07
IUPAC NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C20H21Cl2N5O4S/c1-3-18(25-32(29,30)14-9-7-13(31-2)8-10-14)19(28)12-27-24-20(23-26-27)11-15-16(21)5-4-6-17(15)22/h4-10,18,25H,3,11-12H2,1-2H3
InChIKeyUBSIFBSJBGOUNU-UHFFFAOYSA-N
XLogP2.91
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide (CID 18726433) is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is UBSIFBSJBGOUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O4S/c1-3-18(25-32(29,30)14-9-7-13(31-2)8-10-14)19(28)12-27-24-20(23-26-27)11-15-16(21)5-4-6-17(15)22/h4-10,18,25H,3,11-12H2,1-2H3.
What are the key properties of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide?
N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 498.39 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 18726433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).