N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide

C21H31ClN2O4S — CID 78889107

IUPACN-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide
SMILESCC(C)CS(=O)(=O)CCC(=O)Nc1ccc(Cl)cc1C(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H31ClN2O4S/c1-14(2)13-29(27,28)11-10-20(25)23-19-9-8-17(22)12-18(19)21(26)24-15(3)6-5-7-16(24)4/h8-9,12,14-16H,5-7,10-11,13H2,1-4H3,(H,23,25)
InChIKeyMFTWMQFORYBLHU-UHFFFAOYSA-N
MW443.01 g/mol
LogP4.14
Rot. Bonds7

About N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide

N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide (PubChem CID 78889107) has the molecular formula C21H31ClN2O4S and a molecular weight of 443.01 g/mol. Its IUPAC name is N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide
PubChem CID78889107
Molecular FormulaC21H31ClN2O4S
Molecular Weight443.01 g/mol
Exact Mass442.17
IUPAC NameN-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide
SMILESCC(C)CS(=O)(=O)CCC(=O)Nc1ccc(Cl)cc1C(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H31ClN2O4S/c1-14(2)13-29(27,28)11-10-20(25)23-19-9-8-17(22)12-18(19)21(26)24-15(3)6-5-7-16(24)4/h8-9,12,14-16H,5-7,10-11,13H2,1-4H3,(H,23,25)
InChIKeyMFTWMQFORYBLHU-UHFFFAOYSA-N
XLogP4.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-methoxyacetamide
CID 95931919
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 112822319
N-[4-chloro-2-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 97023347
N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97023349
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-methylsulfanylbenzamide
CID 112820697
3,6-dichloro-N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 97023352
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 78862474
5-chloro-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61189699
(2-amino-4-chlorophenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 28690156
(2-amino-4-chlorophenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 28690158
N-(2-hydroxyphenyl)-3-(2-methylpropylsulfonyl)propanamide
CID 47038208
N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride
CID 120603370

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide?
The IUPAC name of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide (CID 78889107) is N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide.
What is the SMILES notation for N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide?
The canonical SMILES for N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide is CC(C)CS(=O)(=O)CCC(=O)Nc1ccc(Cl)cc1C(=O)N1C(C)CCCC1C.
What is the InChIKey of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide?
The InChIKey is MFTWMQFORYBLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O4S/c1-14(2)13-29(27,28)11-10-20(25)23-19-9-8-17(22)12-18(19)21(26)24-15(3)6-5-7-16(24)4/h8-9,12,14-16H,5-7,10-11,13H2,1-4H3,(H,23,25).
What are the key properties of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide?
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide has a molecular weight of 443.01 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide is sourced from PubChem (CID 78889107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).