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

C18H26N6O3S — CID 3214813

IUPACN-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C18H26N6O3S/c1-14(2)9-10-19-18(25)15-4-3-11-23(12-15)28(26,27)17-7-5-16(6-8-17)24-13-20-21-22-24/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,19,25)
InChIKeyXSMKBQRUSGMTRV-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.23
Rot. Bonds7

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

N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 3214813) 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-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID3214813
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC NameN-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C18H26N6O3S/c1-14(2)9-10-19-18(25)15-4-3-11-23(12-15)28(26,27)17-7-5-16(6-8-17)24-13-20-21-22-24/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,19,25)
InChIKeyXSMKBQRUSGMTRV-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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Related Compounds

N-(2-methoxyethyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214836
(3S)-N-[2-(3-methylphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1446031
N-tert-butyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214812
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 25317918
N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 24792545
(3S)-N-[(2-fluorophenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 51552756
(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1458107
N-(2,5-dimethylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214827
(3S)-N-(2-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1456951
(3R)-N-(4-ethoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1458111
N-(3,5-dimethoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3215993

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 3214813) is N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide is CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is XSMKBQRUSGMTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-14(2)9-10-19-18(25)15-4-3-11-23(12-15)28(26,27)17-7-5-16(6-8-17)24-13-20-21-22-24/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,19,25).
What are the key properties of N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide?
N-(3-methylbutyl)-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-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-3-carboxamide is sourced from PubChem (CID 3214813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).