N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride

C28H42ClN3O3S — CID 70264039

IUPACN-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCCN[C@@H]1CC(C(=O)C(C)C)CCN1CC[C@@H](CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C28H41N3O3S.ClH/c1-5-29-27-20-24(28(32)22(2)3)16-18-31(27)19-17-25(23-12-8-6-9-13-23)21-30(4)35(33,34)26-14-10-7-11-15-26;/h6-15,22,24-25,27,29H,5,16-21H2,1-4H3;1H/t24?,25-,27-;/m0./s1
InChIKeyKYKLFQVHHVKOPT-CBDAMYDWSA-N
MW536.18 g/mol
LogP4.78
Rot. Bonds12

About N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride

N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 70264039) has the molecular formula C28H42ClN3O3S and a molecular weight of 536.18 g/mol. Its IUPAC name is N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID70264039
Molecular FormulaC28H42ClN3O3S
Molecular Weight536.18 g/mol
Exact Mass535.26
IUPAC NameN-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCCN[C@@H]1CC(C(=O)C(C)C)CCN1CC[C@@H](CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C28H41N3O3S.ClH/c1-5-29-27-20-24(28(32)22(2)3)16-18-31(27)19-17-25(23-12-8-6-9-13-23)21-30(4)35(33,34)26-14-10-7-11-15-26;/h6-15,22,24-25,27,29H,5,16-21H2,1-4H3;1H/t24?,25-,27-;/m0./s1
InChIKeyKYKLFQVHHVKOPT-CBDAMYDWSA-N
XLogP4.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.18
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride
CID 70262111
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride
CID 23285323
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate
CID 23285282
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate
CID 23285266
benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride
CID 70259501
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate
CID 70262612
N-[4-[4-(ethylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 23285271
N-methyl-N-(2-phenyl-4-piperidin-1-ylbutyl)benzenesulfonamide
CID 23285239
benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride
CID 70261978
N-[(2R)-4-hydroxy-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 124638191
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 18407156
benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate
CID 18407117

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride (CID 70264039) is N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride is CCN[C@@H]1CC(C(=O)C(C)C)CCN1CC[C@@H](CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is KYKLFQVHHVKOPT-CBDAMYDWSA-N. The full InChI is InChI=1S/C28H41N3O3S.ClH/c1-5-29-27-20-24(28(32)22(2)3)16-18-31(27)19-17-25(23-12-8-6-9-13-23)21-30(4)35(33,34)26-14-10-7-11-15-26;/h6-15,22,24-25,27,29H,5,16-21H2,1-4H3;1H/t24?,25-,27-;/m0./s1.
What are the key properties of N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride?
N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 536.18 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 70264039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).