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

C20H18Cl2N6O3S — CID 18726431

IUPACN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)NC(CC)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C20H18Cl2N6O3S/c1-3-18(26-32(30,31)14-9-7-13(23-2)8-10-14)19(29)12-28-25-20(24-27-28)11-15-16(21)5-4-6-17(15)22/h4-10,18,26H,3,11-12H2,1H3
InChIKeyGESYSYTVOQQOJC-UHFFFAOYSA-N
MW493.38 g/mol
LogP3.45
Rot. Bonds9

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

N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide (PubChem CID 18726431) has the molecular formula C20H18Cl2N6O3S and a molecular weight of 493.38 g/mol. Its IUPAC name is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide
PubChem CID18726431
Molecular FormulaC20H18Cl2N6O3S
Molecular Weight493.38 g/mol
Exact Mass492.05
IUPAC NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)NC(CC)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C20H18Cl2N6O3S/c1-3-18(26-32(30,31)14-9-7-13(23-2)8-10-14)19(29)12-28-25-20(24-27-28)11-15-16(21)5-4-6-17(15)22/h4-10,18,26H,3,11-12H2,1H3
InChIKeyGESYSYTVOQQOJC-UHFFFAOYSA-N
XLogP3.45
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
CID 22614575
N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 18726442
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(3-fluorophenyl)sulfonylamino]-4-oxopentanoic acid
CID 22614537
3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
CID 22614643
2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18725897
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18726330
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
CID 22614635
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate
CID 18726342
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[(4-pyrrolidin-1-ylphenyl)sulfonylamino]pentanoic acid
CID 22614528
N-ethyl-2-[(4-fluorophenyl)sulfonylamino]-N-phenylbutanamide
CID 110497979
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide?
The IUPAC name of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide (CID 18726431) is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide is [C-]#[N+]c1ccc(S(=O)(=O)NC(CC)C(=O)Cn2nnc(Cc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide?
The InChIKey is GESYSYTVOQQOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O3S/c1-3-18(26-32(30,31)14-9-7-13(23-2)8-10-14)19(29)12-28-25-20(24-27-28)11-15-16(21)5-4-6-17(15)22/h4-10,18,26H,3,11-12H2,1H3.
What are the key properties of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide?
N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-4-isocyanobenzenesulfonamide has a molecular weight of 493.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-isocyanobenzenesulfonamide is sourced from PubChem (CID 18726431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).