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

C23H27Cl2N5O4S — CID 18726047

IUPAC4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NC(CC)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C23H27Cl2N5O4S/c1-3-5-13-34-16-9-11-17(12-10-16)35(32,33)28-21(4-2)22(31)15-30-27-23(26-29-30)14-18-19(24)7-6-8-20(18)25/h6-12,21,28H,3-5,13-15H2,1-2H3
InChIKeyDWTWLYHDXBEDIM-UHFFFAOYSA-N
MW540.47 g/mol
LogP4.08
Rot. Bonds13

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

4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide (PubChem CID 18726047) has the molecular formula C23H27Cl2N5O4S and a molecular weight of 540.47 g/mol. Its IUPAC name is 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide
PubChem CID18726047
Molecular FormulaC23H27Cl2N5O4S
Molecular Weight540.47 g/mol
Exact Mass539.12
IUPAC Name4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NC(CC)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C23H27Cl2N5O4S/c1-3-5-13-34-16-9-11-17(12-10-16)35(32,33)28-21(4-2)22(31)15-30-27-23(26-29-30)14-18-19(24)7-6-8-20(18)25/h6-12,21,28H,3-5,13-15H2,1-2H3
InChIKeyDWTWLYHDXBEDIM-UHFFFAOYSA-N
XLogP4.08
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide (CID 18726047) is 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NC(CC)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide?
The InChIKey is DWTWLYHDXBEDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O4S/c1-3-5-13-34-16-9-11-17(12-10-16)35(32,33)28-21(4-2)22(31)15-30-27-23(26-29-30)14-18-19(24)7-6-8-20(18)25/h6-12,21,28H,3-5,13-15H2,1-2H3.
What are the key properties of 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide?
4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide has a molecular weight of 540.47 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 18726047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).