N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C16H21ClN6O3S2 — CID 4964491

IUPACN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C16H21ClN6O3S2/c1-11(27-16-19-20-21-22(16)2)15(24)18-14-10-12(6-7-13(14)17)28(25,26)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,24)
InChIKeyDCQXJDCZFXMXPQ-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.16
Rot. Bonds6

About N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 4964491) has the molecular formula C16H21ClN6O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID4964491
Molecular FormulaC16H21ClN6O3S2
Molecular Weight444.97 g/mol
Exact Mass444.08
IUPAC NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C16H21ClN6O3S2/c1-11(27-16-19-20-21-22(16)2)15(24)18-14-10-12(6-7-13(14)17)28(25,26)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,24)
InChIKeyDCQXJDCZFXMXPQ-UHFFFAOYSA-N
XLogP2.16
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 4964491) is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is CC(Sc1nnnn1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is DCQXJDCZFXMXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O3S2/c1-11(27-16-19-20-21-22(16)2)15(24)18-14-10-12(6-7-13(14)17)28(25,26)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,24).
What are the key properties of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 444.97 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 4964491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).