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

C25H41ClN4O5S — CID 46108906

IUPACN-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
SMILESCCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C25H41ClN4O5S/c1-6-16-36(33,34)29(14-15-35-5)19-23(31)30(18-20-8-7-9-21(26)17-20)22-10-12-28(13-11-22)24(32)27-25(2,3)4/h7-9,17,22H,6,10-16,18-19H2,1-5H3,(H,27,32)
InChIKeyIFQPVTKFRSUGQP-UHFFFAOYSA-N
MW545.15 g/mol
LogP3.33
Rot. Bonds11

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

N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide (PubChem CID 46108906) has the molecular formula C25H41ClN4O5S and a molecular weight of 545.15 g/mol. Its IUPAC name is N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
PubChem CID46108906
Molecular FormulaC25H41ClN4O5S
Molecular Weight545.15 g/mol
Exact Mass544.25
IUPAC NameN-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
SMILESCCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C25H41ClN4O5S/c1-6-16-36(33,34)29(14-15-35-5)19-23(31)30(18-20-8-7-9-21(26)17-20)22-10-12-28(13-11-22)24(32)27-25(2,3)4/h7-9,17,22H,6,10-16,18-19H2,1-5H3,(H,27,32)
InChIKeyIFQPVTKFRSUGQP-UHFFFAOYSA-N
XLogP3.33
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42880750
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-[(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-(3-chlorophenyl)-4-[[2-[ethylsulfonyl(propyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]piperidine-1-carboxamide
CID 46108926
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 42880651
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-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide (CID 46108906) is N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide is CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
The InChIKey is IFQPVTKFRSUGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClN4O5S/c1-6-16-36(33,34)29(14-15-35-5)19-23(31)30(18-20-8-7-9-21(26)17-20)22-10-12-28(13-11-22)24(32)27-25(2,3)4/h7-9,17,22H,6,10-16,18-19H2,1-5H3,(H,27,32).
What are the key properties of N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide has a molecular weight of 545.15 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 46108906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).