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

C15H27N3O2S — CID 100837983

IUPAC(3S,4R)-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-DZGCQCFKSA-N
MW313.47 g/mol
LogP1.56
Rot. Bonds5

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

(3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine (PubChem CID 100837983) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is (3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
PubChem CID100837983
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name(3S,4R)-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-DZGCQCFKSA-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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Related Compounds

(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 95780791
(3R,4S)-3-methyl-1-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 95780808
[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol
CID 98768227
(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 97359461
(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
CID 95780787
(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
CID 95780799
(1S)-2-methyl-N-[(1-methylpyrrol-2-yl)methyl]cyclopentan-1-amine
CID 59436642
(3R,4R)-3-ethyl-N-[(1-methylimidazol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 124865969
2,6-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]cyclohexan-1-amine
CID 115641589
(3R)-3,4-dimethyl-1-propan-2-ylsulfonylpiperidine
CID 177325459
(3R,4R)-3-methyl-N-[(7-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 124865929
1-(difluoromethylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498941

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The IUPAC name of (3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine (CID 100837983) is (3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The canonical SMILES for (3S,4R)-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,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The InChIKey is SCKBPGFSUIXZSV-DZGCQCFKSA-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,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
(3S,4R)-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,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine is sourced from PubChem (CID 100837983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).