N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide

C15H28F2N4O3S — CID 142695645

IUPACN-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C15H28F2N4O3S/c1-25(23,24)19-9-13-3-2-7-20(13)8-5-12(18)10-21-11-15(16,17)6-4-14(21)22/h12-13,19H,2-11,18H2,1H3/t12-,13-/m0/s1
InChIKeyGVROESXRVJICEG-STQMWFEESA-N
MW382.48 g/mol
LogP-0.02
Rot. Bonds8

About N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 142695645) has the molecular formula C15H28F2N4O3S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID142695645
Molecular FormulaC15H28F2N4O3S
Molecular Weight382.48 g/mol
Exact Mass382.19
IUPAC NameN-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C15H28F2N4O3S/c1-25(23,24)19-9-13-3-2-7-20(13)8-5-12(18)10-21-11-15(16,17)6-4-14(21)22/h12-13,19H,2-11,18H2,1H3/t12-,13-/m0/s1
InChIKeyGVROESXRVJICEG-STQMWFEESA-N
XLogP-0.02
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 45819153
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(1-methylpiperidin-4-YL)acetamide
CID 91911020
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-yl]-2-(1-isopropyl-4-piperidyl)acetamide
CID 91923122
N-(4-amino-5-oxo-5-pyrrolidin-1-ylpentyl)-2,2,2-trifluoroethanesulfonamide
CID 22732196
4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide
CID 68810592
N-[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentyl]-2,2,2-trifluoroethanesulfonamide
CID 69891265
(2S)-N-(difluoromethylsulfonyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 163552301
(2S)-1-butan-2-yl-N-(difluoromethylsulfonyl)pyrrolidine-2-carboxamide
CID 174164354
4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
CID 11682084
N-[[1-(3,3,3-trifluoropropanoyl)piperidin-2-yl]methyl]methanesulfonamide
CID 45819211
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 49073201
1-methylsulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 51075767

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide (CID 142695645) is N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)CN1CC(F)(F)CCC1=O.
What is the InChIKey of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is GVROESXRVJICEG-STQMWFEESA-N. The full InChI is InChI=1S/C15H28F2N4O3S/c1-25(23,24)19-9-13-3-2-7-20(13)8-5-12(18)10-21-11-15(16,17)6-4-14(21)22/h12-13,19H,2-11,18H2,1H3/t12-,13-/m0/s1.
What are the key properties of N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 382.48 g/mol, XLogP of -0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 142695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).