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

C19H24ClN5O3S2 — CID 40939172

IUPAC(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(C2CC2)n1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H24ClN5O3S2/c1-12(29-19-22-17(23-24-19)13-5-6-13)18(26)21-16-11-14(7-8-15(16)20)30(27,28)25-9-3-2-4-10-25/h7-8,11-13H,2-6,9-10H2,1H3,(H,21,26)(H,22,23,24)/t12-/m0/s1
InChIKeyQWCSHUWGZWECKA-LBPRGKRZSA-N
MW470.02 g/mol
LogP3.63
Rot. Bonds7

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

(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 40939172) has the molecular formula C19H24ClN5O3S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID40939172
Molecular FormulaC19H24ClN5O3S2
Molecular Weight470.02 g/mol
Exact Mass469.10
IUPAC Name(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(C2CC2)n1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H24ClN5O3S2/c1-12(29-19-22-17(23-24-19)13-5-6-13)18(26)21-16-11-14(7-8-15(16)20)30(27,28)25-9-3-2-4-10-25/h7-8,11-13H,2-6,9-10H2,1H3,(H,21,26)(H,22,23,24)/t12-/m0/s1
InChIKeyQWCSHUWGZWECKA-LBPRGKRZSA-N
XLogP3.63
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 40939172) is (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(C2CC2)n1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is QWCSHUWGZWECKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24ClN5O3S2/c1-12(29-19-22-17(23-24-19)13-5-6-13)18(26)21-16-11-14(7-8-15(16)20)30(27,28)25-9-3-2-4-10-25/h7-8,11-13H,2-6,9-10H2,1H3,(H,21,26)(H,22,23,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 470.02 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40939172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).