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

C25H23Cl2N5O4S — CID 18726421

IUPACN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccccc1Oc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H23Cl2N5O4S/c1-2-21(22(33)16-32-29-25(28-31-32)15-18-19(26)11-8-12-20(18)27)30-37(34,35)24-14-7-6-13-23(24)36-17-9-4-3-5-10-17/h3-14,21,30H,2,15-16H2,1H3
InChIKeyOIFDEIUJPHHTAQ-UHFFFAOYSA-N
MW560.46 g/mol
LogP4.69
Rot. Bonds11

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

N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide (PubChem CID 18726421) has the molecular formula C25H23Cl2N5O4S and a molecular weight of 560.46 g/mol. Its IUPAC name is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide
PubChem CID18726421
Molecular FormulaC25H23Cl2N5O4S
Molecular Weight560.46 g/mol
Exact Mass559.08
IUPAC NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccccc1Oc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H23Cl2N5O4S/c1-2-21(22(33)16-32-29-25(28-31-32)15-18-19(26)11-8-12-20(18)27)30-37(34,35)24-14-7-6-13-23(24)36-17-9-4-3-5-10-17/h3-14,21,30H,2,15-16H2,1H3
InChIKeyOIFDEIUJPHHTAQ-UHFFFAOYSA-N
XLogP4.69
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 54.69
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]-2-phenoxybenzenesulfonamide?
The IUPAC name of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide (CID 18726421) is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide is CCC(NS(=O)(=O)c1ccccc1Oc1ccccc1)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]-2-phenoxybenzenesulfonamide?
The InChIKey is OIFDEIUJPHHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O4S/c1-2-21(22(33)16-32-29-25(28-31-32)15-18-19(26)11-8-12-20(18)27)30-37(34,35)24-14-7-6-13-23(24)36-17-9-4-3-5-10-17/h3-14,21,30H,2,15-16H2,1H3.
What are the key properties of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide?
N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-2-phenoxybenzenesulfonamide has a molecular weight of 560.46 g/mol, XLogP of 4.69, 11 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]-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 18726421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).