1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone

C26H26N4O5S — CID 11649118

IUPAC1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone
SMILESCCCc1c(S(=O)(=O)Cc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H26N4O5S/c1-3-5-22-23(13-12-21(16(2)31)25(22)33)36(34,35)15-17-8-10-18(11-9-17)24(32)19-6-4-7-20(14-19)26-27-29-30-28-26/h4,6-14,24,32-33H,3,5,15H2,1-2H3,(H,27,28,29,30)
InChIKeyBGSNBRMPGYCSTO-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.78
Rot. Bonds9

About 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone

1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone (PubChem CID 11649118) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone
PubChem CID11649118
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone
SMILESCCCc1c(S(=O)(=O)Cc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H26N4O5S/c1-3-5-22-23(13-12-21(16(2)31)25(22)33)36(34,35)15-17-8-10-18(11-9-17)24(32)19-6-4-7-20(14-19)26-27-29-30-28-26/h4,6-14,24,32-33H,3,5,15H2,1-2H3,(H,27,28,29,30)
InChIKeyBGSNBRMPGYCSTO-UHFFFAOYSA-N
XLogP3.78
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone (CID 11649118) is 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone is CCCc1c(S(=O)(=O)Cc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone?
The InChIKey is BGSNBRMPGYCSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-3-5-22-23(13-12-21(16(2)31)25(22)33)36(34,35)15-17-8-10-18(11-9-17)24(32)19-6-4-7-20(14-19)26-27-29-30-28-26/h4,6-14,24,32-33H,3,5,15H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone?
1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone has a molecular weight of 506.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfonyl]-3-propylphenyl]ethanone is sourced from PubChem (CID 11649118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).