N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide

C22H29N3O4S — CID 42065249

IUPACN-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-24(2)18-9-7-17(8-10-18)23-22(26)16-19-6-4-5-15-25(19)30(27,28)21-13-11-20(29-3)12-14-21/h7-14,19H,4-6,15-16H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyMNVKECBSOSGYBZ-IBGZPJMESA-N
MW431.56 g/mol
LogP3.33
Rot. Bonds7

About N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide (PubChem CID 42065249) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
PubChem CID42065249
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-24(2)18-9-7-17(8-10-18)23-22(26)16-19-6-4-5-15-25(19)30(27,28)21-13-11-20(29-3)12-14-21/h7-14,19H,4-6,15-16H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyMNVKECBSOSGYBZ-IBGZPJMESA-N
XLogP3.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 27443569
N-(3,4-dimethoxyphenyl)-2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26842465
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562376
N-(3-fluoro-4-methylphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836998
N-cycloheptyl-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826844
N-(2,5-dimethoxyphenyl)-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562340
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 5169215
N-(2,5-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826823
N-(4-fluorophenyl)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065315
methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 26562171
N-(4-ethylphenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836945
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826832

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide (CID 42065249) is N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide is COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The InChIKey is MNVKECBSOSGYBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-24(2)18-9-7-17(8-10-18)23-22(26)16-19-6-4-5-15-25(19)30(27,28)21-13-11-20(29-3)12-14-21/h7-14,19H,4-6,15-16H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 42065249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).