benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate

C25H21Cl2N5O4S — CID 22473026

IUPACbenzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1)OCc1ccccc1
InChIInChI=1S/C25H21Cl2N5O4S/c26-19-7-4-8-20(27)23(19)37-24-29-31-32(30-24)14-22(34)21(13-16-9-11-18(33)12-10-16)28-25(35)36-15-17-5-2-1-3-6-17/h1-12,21,33H,13-15H2,(H,28,35)
InChIKeySDLNKRNYNWRUSK-UHFFFAOYSA-N
MW558.45 g/mol
LogP4.94
Rot. Bonds10

About benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate

benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 22473026) has the molecular formula C25H21Cl2N5O4S and a molecular weight of 558.45 g/mol. Its IUPAC name is benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
PubChem CID22473026
Molecular FormulaC25H21Cl2N5O4S
Molecular Weight558.45 g/mol
Exact Mass557.07
IUPAC Namebenzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1)OCc1ccccc1
InChIInChI=1S/C25H21Cl2N5O4S/c26-19-7-4-8-20(27)23(19)37-24-29-31-32(30-24)14-22(34)21(13-16-9-11-18(33)12-10-16)28-25(35)36-15-17-5-2-1-3-6-17/h1-12,21,33H,13-15H2,(H,28,35)
InChIKeySDLNKRNYNWRUSK-UHFFFAOYSA-N
XLogP4.94
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 159137107
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614522
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614770
benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726208
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614531
S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
CID 18726466
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 18725962

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate (CID 22473026) is benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate is O=C(NC(Cc1ccc(O)cc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is SDLNKRNYNWRUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O4S/c26-19-7-4-8-20(27)23(19)37-24-29-31-32(30-24)14-22(34)21(13-16-9-11-18(33)12-10-16)28-25(35)36-15-17-5-2-1-3-6-17/h1-12,21,33H,13-15H2,(H,28,35).
What are the key properties of benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate?
benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 558.45 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22473026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).