(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H24ClN5O3S2 — CID 41272511

IUPAC(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1nc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n[nH]1
InChIInChI=1S/C18H24ClN5O3S2/c1-3-16-21-18(23-22-16)28-12(2)17(25)20-15-11-13(7-8-14(15)19)29(26,27)24-9-5-4-6-10-24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,25)(H,21,22,23)/t12-/m1/s1
InChIKeyIZMZIBGDBYBPCY-GFCCVEGCSA-N
MW458.01 g/mol
LogP3.31
Rot. Bonds7

About (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 41272511) has the molecular formula C18H24ClN5O3S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID41272511
Molecular FormulaC18H24ClN5O3S2
Molecular Weight458.01 g/mol
Exact Mass457.10
IUPAC Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1nc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n[nH]1
InChIInChI=1S/C18H24ClN5O3S2/c1-3-16-21-18(23-22-16)28-12(2)17(25)20-15-11-13(7-8-14(15)19)29(26,27)24-9-5-4-6-10-24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,25)(H,21,22,23)/t12-/m1/s1
InChIKeyIZMZIBGDBYBPCY-GFCCVEGCSA-N
XLogP3.31
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 41272511) is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCc1nc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n[nH]1.
What is the InChIKey of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is IZMZIBGDBYBPCY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24ClN5O3S2/c1-3-16-21-18(23-22-16)28-12(2)17(25)20-15-11-13(7-8-14(15)19)29(26,27)24-9-5-4-6-10-24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,25)(H,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 458.01 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41272511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).