1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide

C28H29Cl2N3O4S — CID 99130152

IUPAC1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C28H29Cl2N3O4S/c1-19(20-8-3-2-4-9-20)31-28(35)22-10-5-6-13-26(22)32-27(34)21-14-16-33(17-15-21)38(36,37)18-23-24(29)11-7-12-25(23)30/h2-13,19,21H,14-18H2,1H3,(H,31,35)(H,32,34)/t19-/m1/s1
InChIKeyCJBQUUSOCZFPBZ-LJQANCHMSA-N
MW574.53 g/mol
LogP5.66
Rot. Bonds8

About 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 99130152) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
PubChem CID99130152
Molecular FormulaC28H29Cl2N3O4S
Molecular Weight574.53 g/mol
Exact Mass573.13
IUPAC Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C28H29Cl2N3O4S/c1-19(20-8-3-2-4-9-20)31-28(35)22-10-5-6-13-26(22)32-27(34)21-14-16-33(17-15-21)38(36,37)18-23-24(29)11-7-12-25(23)30/h2-13,19,21H,14-18H2,1H3,(H,31,35)(H,32,34)/t19-/m1/s1
InChIKeyCJBQUUSOCZFPBZ-LJQANCHMSA-N
XLogP5.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 99644620
1-(benzenesulfonyl)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 26242729
1-(4-fluorophenyl)sulfonyl-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 100651425
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 43910264
1-ethylsulfonyl-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132672917
2-(cyclopentanecarbonylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 2578672
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802369
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28579072
1-(4-chlorobenzoyl)-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43000360
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802401
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98055232

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide (CID 99130152) is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide is C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?
The InChIKey is CJBQUUSOCZFPBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c1-19(20-8-3-2-4-9-20)31-28(35)22-10-5-6-13-26(22)32-27(34)21-14-16-33(17-15-21)38(36,37)18-23-24(29)11-7-12-25(23)30/h2-13,19,21H,14-18H2,1H3,(H,31,35)(H,32,34)/t19-/m1/s1.
What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99130152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).