4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide

C28H39ClN4O6S — CID 42880750

IUPAC4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(=O)Nc2ccccc2OC)CC1
InChIInChI=1S/C28H39ClN4O6S/c1-4-18-40(36,37)32(16-17-38-2)21-27(34)33(20-22-8-7-9-23(29)19-22)24-12-14-31(15-13-24)28(35)30-25-10-5-6-11-26(25)39-3/h5-11,19,24H,4,12-18,20-21H2,1-3H3,(H,30,35)
InChIKeyRUXNKZMUVKDLGI-UHFFFAOYSA-N
MW595.16 g/mol
LogP4.06
Rot. Bonds13

About 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide

4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 42880750) has the molecular formula C28H39ClN4O6S and a molecular weight of 595.16 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
PubChem CID42880750
Molecular FormulaC28H39ClN4O6S
Molecular Weight595.16 g/mol
Exact Mass594.23
IUPAC Name4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(=O)Nc2ccccc2OC)CC1
InChIInChI=1S/C28H39ClN4O6S/c1-4-18-40(36,37)32(16-17-38-2)21-27(34)33(20-22-8-7-9-23(29)19-22)24-12-14-31(15-13-24)28(35)30-25-10-5-6-11-26(25)39-3/h5-11,19,24H,4,12-18,20-21H2,1-3H3,(H,30,35)
InChIKeyRUXNKZMUVKDLGI-UHFFFAOYSA-N
XLogP4.06
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.16
LogP ≤ 54.06
H-Bond Donors ≤ 51
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-methylsulfonylpiperidin-4-yl)acetamide
CID 46108949
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide
CID 46108795
N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108254
N-[(4-chlorophenyl)methyl]-N-[1-(3-chloropropanoyl)piperidin-4-yl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108268
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 93016444
N-(3-chlorophenyl)-4-[[2-[ethylsulfonyl(propyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]piperidine-1-carboxamide
CID 46108926
ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 46108834
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
CID 46108893
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-methoxyphenyl)acetamide
CID 9251272
N-[(4-fluorophenyl)methyl]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108758

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide (CID 42880750) is 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide is CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(=O)Nc2ccccc2OC)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is RUXNKZMUVKDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O6S/c1-4-18-40(36,37)32(16-17-38-2)21-27(34)33(20-22-8-7-9-23(29)19-22)24-12-14-31(15-13-24)28(35)30-25-10-5-6-11-26(25)39-3/h5-11,19,24H,4,12-18,20-21H2,1-3H3,(H,30,35).
What are the key properties of 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 595.16 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 42880750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).