5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide

C19H18ClN7O5S — CID 55777597

IUPAC5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C19H18ClN7O5S/c1-32-17-9-16(27-11-22-24-25-27)15(20)8-14(17)19(29)23-12-3-2-4-13(7-12)33(30,31)26-6-5-21-18(28)10-26/h2-4,7-9,11H,5-6,10H2,1H3,(H,21,28)(H,23,29)
InChIKeyZYRHYUBQDAMGBO-UHFFFAOYSA-N
MW491.92 g/mol
LogP0.70
Rot. Bonds6

About 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide

5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide (PubChem CID 55777597) has the molecular formula C19H18ClN7O5S and a molecular weight of 491.92 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide
PubChem CID55777597
Molecular FormulaC19H18ClN7O5S
Molecular Weight491.92 g/mol
Exact Mass491.08
IUPAC Name5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C19H18ClN7O5S/c1-32-17-9-16(27-11-22-24-25-27)15(20)8-14(17)19(29)23-12-3-2-4-13(7-12)33(30,31)26-6-5-21-18(28)10-26/h2-4,7-9,11H,5-6,10H2,1H3,(H,21,28)(H,23,29)
InChIKeyZYRHYUBQDAMGBO-UHFFFAOYSA-N
XLogP0.70
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide (CID 55777597) is 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide?
The InChIKey is ZYRHYUBQDAMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O5S/c1-32-17-9-16(27-11-22-24-25-27)15(20)8-14(17)19(29)23-12-3-2-4-13(7-12)33(30,31)26-6-5-21-18(28)10-26/h2-4,7-9,11H,5-6,10H2,1H3,(H,21,28)(H,23,29).
What are the key properties of 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide?
5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 491.92 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 55777597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).