N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide

C22H33ClFN3O5S — CID 93016444

IUPACN-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(F)c1)C1CCN(C(=O)[C@@H](C)Cl)CC1
InChIInChI=1S/C22H33ClFN3O5S/c1-4-33(30,31)26(12-13-32-3)16-21(28)27(15-18-6-5-7-19(24)14-18)20-8-10-25(11-9-20)22(29)17(2)23/h5-7,14,17,20H,4,8-13,15-16H2,1-3H3/t17-/m1/s1
InChIKeyHISPVYGNQIVRKQ-QGZVFWFLSA-N
MW506.04 g/mol
LogP2.07
Rot. Bonds11

About N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide

N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 93016444) has the molecular formula C22H33ClFN3O5S and a molecular weight of 506.04 g/mol. Its IUPAC name is N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID93016444
Molecular FormulaC22H33ClFN3O5S
Molecular Weight506.04 g/mol
Exact Mass505.18
IUPAC NameN-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(F)c1)C1CCN(C(=O)[C@@H](C)Cl)CC1
InChIInChI=1S/C22H33ClFN3O5S/c1-4-33(30,31)26(12-13-32-3)16-21(28)27(15-18-6-5-7-19(24)14-18)20-8-10-25(11-9-20)22(29)17(2)23/h5-7,14,17,20H,4,8-13,15-16H2,1-3H3/t17-/m1/s1
InChIKeyHISPVYGNQIVRKQ-QGZVFWFLSA-N
XLogP2.07
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 42880718
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-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 93016440
N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108254
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46108949
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
2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 46108362
4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42880750
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108060
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 46108044

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide (CID 93016444) is N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide is CCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(F)c1)C1CCN(C(=O)[C@@H](C)Cl)CC1.
What is the InChIKey of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is HISPVYGNQIVRKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33ClFN3O5S/c1-4-33(30,31)26(12-13-32-3)16-21(28)27(15-18-6-5-7-19(24)14-18)20-8-10-25(11-9-20)22(29)17(2)23/h5-7,14,17,20H,4,8-13,15-16H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide?
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 506.04 g/mol, XLogP of 2.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 93016444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).