(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide

C20H21ClF2N2O3S2 — CID 26193223

IUPAC(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(F)c(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H21ClF2N2O3S2/c1-13(29-14-5-8-17(22)18(23)11-14)20(26)24-19-12-15(6-7-16(19)21)30(27,28)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyJETMFOHTLALFAY-ZDUSSCGKSA-N
MW474.98 g/mol
LogP4.91
Rot. Bonds6

About (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide

(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide (PubChem CID 26193223) has the molecular formula C20H21ClF2N2O3S2 and a molecular weight of 474.98 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
PubChem CID26193223
Molecular FormulaC20H21ClF2N2O3S2
Molecular Weight474.98 g/mol
Exact Mass474.07
IUPAC Name(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(F)c(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H21ClF2N2O3S2/c1-13(29-14-5-8-17(22)18(23)11-14)20(26)24-19-12-15(6-7-16(19)21)30(27,28)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyJETMFOHTLALFAY-ZDUSSCGKSA-N
XLogP4.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.98
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 17443656
N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 94020015
(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-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 43904512
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41272511
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide
CID 41190354
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3471694
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 40810012
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40939172

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide (CID 26193223) is (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide is C[C@H](Sc1ccc(F)c(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
The InChIKey is JETMFOHTLALFAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3S2/c1-13(29-14-5-8-17(22)18(23)11-14)20(26)24-19-12-15(6-7-16(19)21)30(27,28)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide?
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide has a molecular weight of 474.98 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 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-(3,4-difluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 26193223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).