(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide

C22H28ClN3O3S — CID 40987351

IUPAC(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
SMILESC[C@H](N[C@@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H28ClN3O3S/c1-16(18-9-5-3-6-10-18)24-17(2)22(27)25-21-15-19(11-12-20(21)23)30(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,15-17,24H,4,7-8,13-14H2,1-2H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyJYLIYMKGLDOENW-IRXDYDNUSA-N
MW450.00 g/mol
LogP4.19
Rot. Bonds7

About (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide

(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide (PubChem CID 40987351) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
PubChem CID40987351
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
SMILESC[C@H](N[C@@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H28ClN3O3S/c1-16(18-9-5-3-6-10-18)24-17(2)22(27)25-21-15-19(11-12-20(21)23)30(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,15-17,24H,4,7-8,13-14H2,1-2H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyJYLIYMKGLDOENW-IRXDYDNUSA-N
XLogP4.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-[1-(2-chlorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
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N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 17443656
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
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N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 42912049
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CID 37309301
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3527093
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide (CID 40987351) is (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide is C[C@H](N[C@@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide?
The InChIKey is JYLIYMKGLDOENW-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-16(18-9-5-3-6-10-18)24-17(2)22(27)25-21-15-19(11-12-20(21)23)30(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,15-17,24H,4,7-8,13-14H2,1-2H3,(H,25,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide?
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide has a molecular weight of 450.00 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 40987351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).