(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C15H29N3O3S — CID 94026257

IUPAC(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCN([C@@H](C)CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)C1
InChIInChI=1S/C15H29N3O3S/c1-12-6-4-8-17(11-12)13(2)10-16-15(19)14-7-5-9-18(14)22(3,20)21/h12-14H,4-11H2,1-3H3,(H,16,19)/t12-,13+,14+/m1/s1
InChIKeyFKZZCVBHCPYZIY-RDBSUJKOSA-N
MW331.48 g/mol
LogP0.65
Rot. Bonds5

About (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 94026257) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID94026257
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCN([C@@H](C)CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)C1
InChIInChI=1S/C15H29N3O3S/c1-12-6-4-8-17(11-12)13(2)10-16-15(19)14-7-5-9-18(14)22(3,20)21/h12-14H,4-11H2,1-3H3,(H,16,19)/t12-,13+,14+/m1/s1
InChIKeyFKZZCVBHCPYZIY-RDBSUJKOSA-N
XLogP0.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47036190
N-(3-methyl-2-propan-2-ylbutyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 102915113
N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 98752850
N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94099206
N-(2-hydroxy-4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 103771592
(2R)-N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]oxolane-2-carboxamide
CID 100839126
2-methyl-3-[(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 62676219
N-(3-methyl-2-morpholin-4-ylbutyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55526700
2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid
CID 65218125
1-(2,6-dichlorophenyl)sulfonyl-N-[2-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55721126
N-(cyclopropylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47158071
(2S)-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 94014919

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 94026257) is (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide is C[C@@H]1CCCN([C@@H](C)CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)C1.
What is the InChIKey of (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is FKZZCVBHCPYZIY-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-12-6-4-8-17(11-12)13(2)10-16-15(19)14-7-5-9-18(14)22(3,20)21/h12-14H,4-11H2,1-3H3,(H,16,19)/t12-,13+,14+/m1/s1.
What are the key properties of (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 331.48 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 94026257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).