(2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide

C23H29F2N5O4S — CID 169192464

IUPAC(2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CC(F)(F)CCN1S(=O)(=O)c1ccccc1)C(=O)NCc1cccnn1
InChIInChI=1S/C23H29F2N5O4S/c1-16(2)13-19(21(31)26-15-17-7-6-11-27-29-17)28-22(32)20-14-23(24,25)10-12-30(20)35(33,34)18-8-4-3-5-9-18/h3-9,11,16,19-20H,10,12-15H2,1-2H3,(H,26,31)(H,28,32)/t19-,20+/m1/s1
InChIKeyLFPLKINHHJXUAK-UXHICEINSA-N
MW509.58 g/mol
LogP2.11
Rot. Bonds9

About (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide (PubChem CID 169192464) has the molecular formula C23H29F2N5O4S and a molecular weight of 509.58 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
PubChem CID169192464
Molecular FormulaC23H29F2N5O4S
Molecular Weight509.58 g/mol
Exact Mass509.19
IUPAC Name(2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CC(F)(F)CCN1S(=O)(=O)c1ccccc1)C(=O)NCc1cccnn1
InChIInChI=1S/C23H29F2N5O4S/c1-16(2)13-19(21(31)26-15-17-7-6-11-27-29-17)28-22(32)20-14-23(24,25)10-12-30(20)35(33,34)18-8-4-3-5-9-18/h3-9,11,16,19-20H,10,12-15H2,1-2H3,(H,26,31)(H,28,32)/t19-,20+/m1/s1
InChIKeyLFPLKINHHJXUAK-UXHICEINSA-N
XLogP2.11
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]piperidine-4-carboxamide
CID 124651196
tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 169192459
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659
(2R)-2-(methanesulfonamido)-4-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 94033690
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
(2R)-4-methyl-2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 119363680
3-methyl-4-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897084
N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide
CID 169192491

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide (CID 169192464) is (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide is CC(C)C[C@@H](NC(=O)[C@@H]1CC(F)(F)CCN1S(=O)(=O)c1ccccc1)C(=O)NCc1cccnn1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide?
The InChIKey is LFPLKINHHJXUAK-UXHICEINSA-N. The full InChI is InChI=1S/C23H29F2N5O4S/c1-16(2)13-19(21(31)26-15-17-7-6-11-27-29-17)28-22(32)20-14-23(24,25)10-12-30(20)35(33,34)18-8-4-3-5-9-18/h3-9,11,16,19-20H,10,12-15H2,1-2H3,(H,26,31)(H,28,32)/t19-,20+/m1/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-4,4-difluoro-N-[(2R)-4-methyl-1-oxo-1-(pyridazin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 169192464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).