N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide

C21H34ClN3O6S2 — CID 46108949

IUPACN-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H34ClN3O6S2/c1-4-14-33(29,30)24(12-13-31-2)17-21(26)25(16-18-6-5-7-19(22)15-18)20-8-10-23(11-9-20)32(3,27)28/h5-7,15,20H,4,8-14,16-17H2,1-3H3
InChIKeyLHPYAZYUBDLSPE-UHFFFAOYSA-N
MW524.11 g/mol
LogP1.78
Rot. Bonds12

About N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide

N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide (PubChem CID 46108949) has the molecular formula C21H34ClN3O6S2 and a molecular weight of 524.11 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
PubChem CID46108949
Molecular FormulaC21H34ClN3O6S2
Molecular Weight524.11 g/mol
Exact Mass523.16
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H34ClN3O6S2/c1-4-14-33(29,30)24(12-13-31-2)17-21(26)25(16-18-6-5-7-19(22)15-18)20-8-10-23(11-9-20)32(3,27)28/h5-7,15,20H,4,8-14,16-17H2,1-3H3
InChIKeyLHPYAZYUBDLSPE-UHFFFAOYSA-N
XLogP1.78
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
CID 46108906
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide
CID 46108795
4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42880750
N-[(4-chlorophenyl)methyl]-N-[1-(3-chloropropanoyl)piperidin-4-yl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108268
N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108254
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 93016444
ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 46108834
N-[1-(4-butylbenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 42880726
N-benzyl-N-(1-benzylsulfonylpiperidin-4-yl)-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108494
N-butyl-N-[(3-chlorophenyl)methyl]-4-(methoxymethyl)piperidine-1-sulfonamide
CID 131942596
N-[(3-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 46108102
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide (CID 46108949) is N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide is CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is LHPYAZYUBDLSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O6S2/c1-4-14-33(29,30)24(12-13-31-2)17-21(26)25(16-18-6-5-7-19(22)15-18)20-8-10-23(11-9-20)32(3,27)28/h5-7,15,20H,4,8-14,16-17H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 524.11 g/mol, XLogP of 1.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 46108949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).