methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride

C27H40ClN3O4S — CID 70262111

IUPACmethyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride
SMILESCCCN[C@@H]1CC(C(=O)OC)CCN1CC[C@@H](CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C27H39N3O4S.ClH/c1-4-17-28-26-20-23(27(31)34-3)15-18-30(26)19-16-24(22-11-7-5-8-12-22)21-29(2)35(32,33)25-13-9-6-10-14-25;/h5-14,23-24,26,28H,4,15-21H2,1-3H3;1H/t23?,24-,26-;/m0./s1
InChIKeyZCYJHJBQBGTHOR-UYPHNXGESA-N
MW538.15 g/mol
LogP4.11
Rot. Bonds12

About methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride

methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride (PubChem CID 70262111) has the molecular formula C27H40ClN3O4S and a molecular weight of 538.15 g/mol. Its IUPAC name is methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride
PubChem CID70262111
Molecular FormulaC27H40ClN3O4S
Molecular Weight538.15 g/mol
Exact Mass537.24
IUPAC Namemethyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride
SMILESCCCN[C@@H]1CC(C(=O)OC)CCN1CC[C@@H](CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C27H39N3O4S.ClH/c1-4-17-28-26-20-23(27(31)34-3)15-18-30(26)19-16-24(22-11-7-5-8-12-22)21-29(2)35(32,33)25-13-9-6-10-14-25;/h5-14,23-24,26,28H,4,15-21H2,1-3H3;1H/t23?,24-,26-;/m0./s1
InChIKeyZCYJHJBQBGTHOR-UYPHNXGESA-N
XLogP4.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.15
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride (CID 70262111) is methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride is CCCN[C@@H]1CC(C(=O)OC)CCN1CC[C@@H](CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride?
The InChIKey is ZCYJHJBQBGTHOR-UYPHNXGESA-N. The full InChI is InChI=1S/C27H39N3O4S.ClH/c1-4-17-28-26-20-23(27(31)34-3)15-18-30(26)19-16-24(22-11-7-5-8-12-22)21-29(2)35(32,33)25-13-9-6-10-14-25;/h5-14,23-24,26,28H,4,15-21H2,1-3H3;1H/t23?,24-,26-;/m0./s1.
What are the key properties of methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride?
methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride has a molecular weight of 538.15 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 70262111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).