N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide

C27H27N5O4S — CID 4111114

IUPACN-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H27N5O4S/c1-36-24-13-5-20(6-14-24)26-19-28-30-32(26)23-11-9-22(10-12-23)29-27(33)21-7-15-25(16-8-21)37(34,35)31-17-3-2-4-18-31/h5-16,19H,2-4,17-18H2,1H3,(H,29,33)
InChIKeyPFLDMRAPYPYTFR-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.37
Rot. Bonds7

About N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide

N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4111114) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID4111114
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H27N5O4S/c1-36-24-13-5-20(6-14-24)26-19-28-30-32(26)23-11-9-22(10-12-23)29-27(33)21-7-15-25(16-8-21)37(34,35)31-17-3-2-4-18-31/h5-16,19H,2-4,17-18H2,1H3,(H,29,33)
InChIKeyPFLDMRAPYPYTFR-UHFFFAOYSA-N
XLogP4.37
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide (CID 4111114) is N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide is COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is PFLDMRAPYPYTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-36-24-13-5-20(6-14-24)26-19-28-30-32(26)23-11-9-22(10-12-23)29-27(33)21-7-15-25(16-8-21)37(34,35)31-17-3-2-4-18-31/h5-16,19H,2-4,17-18H2,1H3,(H,29,33).
What are the key properties of N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide?
N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 517.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4111114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).