(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine

C15H27N3O2S — CID 95780791

IUPAC(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC[C@H](NCc2cccn2C)[C@@H](C)C1
InChIInChI=1S/C15H27N3O2S/c1-12(2)21(19,20)18-9-7-15(13(3)11-18)16-10-14-6-5-8-17(14)4/h5-6,8,12-13,15-16H,7,9-11H2,1-4H3/t13-,15-/m0/s1
InChIKeySCKBPGFSUIXZSV-ZFWWWQNUSA-N
MW313.47 g/mol
LogP1.56
Rot. Bonds5

About (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine

(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine (PubChem CID 95780791) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
PubChem CID95780791
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC[C@H](NCc2cccn2C)[C@@H](C)C1
InChIInChI=1S/C15H27N3O2S/c1-12(2)21(19,20)18-9-7-15(13(3)11-18)16-10-14-6-5-8-17(14)4/h5-6,8,12-13,15-16H,7,9-11H2,1-4H3/t13-,15-/m0/s1
InChIKeySCKBPGFSUIXZSV-ZFWWWQNUSA-N
XLogP1.56
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The IUPAC name of (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine (CID 95780791) is (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine is CC(C)S(=O)(=O)N1CC[C@H](NCc2cccn2C)[C@@H](C)C1.
What is the InChIKey of (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The InChIKey is SCKBPGFSUIXZSV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-12(2)21(19,20)18-9-7-15(13(3)11-18)16-10-14-6-5-8-17(14)4/h5-6,8,12-13,15-16H,7,9-11H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine has a molecular weight of 313.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine is sourced from PubChem (CID 95780791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).