N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide

C28H29N5O5S — CID 4162672

IUPACN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC
InChIInChI=1S/C28H29N5O5S/c1-37-26-15-8-21(18-27(26)38-2)25-19-29-31-33(25)23-11-9-22(10-12-23)30-28(34)20-6-13-24(14-7-20)39(35,36)32-16-4-3-5-17-32/h6-15,18-19H,3-5,16-17H2,1-2H3,(H,30,34)
InChIKeyJYVPRLWQOOQNIU-UHFFFAOYSA-N
MW547.64 g/mol
LogP4.38
Rot. Bonds8

About N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide

N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4162672) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID4162672
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC NameN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC
InChIInChI=1S/C28H29N5O5S/c1-37-26-15-8-21(18-27(26)38-2)25-19-29-31-33(25)23-11-9-22(10-12-23)30-28(34)20-6-13-24(14-7-20)39(35,36)32-16-4-3-5-17-32/h6-15,18-19H,3-5,16-17H2,1-2H3,(H,30,34)
InChIKeyJYVPRLWQOOQNIU-UHFFFAOYSA-N
XLogP4.38
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide (CID 4162672) is N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide is COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC.
What is the InChIKey of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JYVPRLWQOOQNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-37-26-15-8-21(18-27(26)38-2)25-19-29-31-33(25)23-11-9-22(10-12-23)30-28(34)20-6-13-24(14-7-20)39(35,36)32-16-4-3-5-17-32/h6-15,18-19H,3-5,16-17H2,1-2H3,(H,30,34).
What are the key properties of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 547.64 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4162672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).