N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide

C18H26N6O3S — CID 1452407

IUPACN-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C18H26N6O3S/c1-14(2)7-10-19-18(25)15-8-11-23(12-9-15)28(26,27)17-5-3-16(4-6-17)24-13-20-21-22-24/h3-6,13-15H,7-12H2,1-2H3,(H,19,25)
InChIKeyYVQAPJNUTKYYQM-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.23
Rot. Bonds7

About N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide

N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 1452407) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID1452407
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC NameN-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C18H26N6O3S/c1-14(2)7-10-19-18(25)15-8-11-23(12-9-15)28(26,27)17-5-3-16(4-6-17)24-13-20-21-22-24/h3-6,13-15H,7-12H2,1-2H3,(H,19,25)
InChIKeyYVQAPJNUTKYYQM-UHFFFAOYSA-N
XLogP1.23
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide (CID 1452407) is N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide is CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1.
What is the InChIKey of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is YVQAPJNUTKYYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-14(2)7-10-19-18(25)15-8-11-23(12-9-15)28(26,27)17-5-3-16(4-6-17)24-13-20-21-22-24/h3-6,13-15H,7-12H2,1-2H3,(H,19,25).
What are the key properties of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide?
N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1452407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).