N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide

C26H36ClN3O5S2 — CID 46108957

IUPACN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1C)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(=O)(=O)CC
InChIInChI=1S/C26H36ClN3O5S2/c1-4-16-29(36(32,33)5-2)20-26(31)30(19-22-9-7-6-8-21(22)3)24-14-17-28(18-15-24)37(34,35)25-12-10-23(27)11-13-25/h6-13,24H,4-5,14-20H2,1-3H3
InChIKeyNHQRPXMQEWUYQI-UHFFFAOYSA-N
MW570.18 g/mol
LogP3.89
Rot. Bonds11

About N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide

N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 46108957) has the molecular formula C26H36ClN3O5S2 and a molecular weight of 570.18 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID46108957
Molecular FormulaC26H36ClN3O5S2
Molecular Weight570.18 g/mol
Exact Mass569.18
IUPAC NameN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1C)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(=O)(=O)CC
InChIInChI=1S/C26H36ClN3O5S2/c1-4-16-29(36(32,33)5-2)20-26(31)30(19-22-9-7-6-8-21(22)3)24-14-17-28(18-15-24)37(34,35)25-12-10-23(27)11-13-25/h6-13,24H,4-5,14-20H2,1-3H3
InChIKeyNHQRPXMQEWUYQI-UHFFFAOYSA-N
XLogP3.89
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide (CID 46108957) is N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccccc1C)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(=O)(=O)CC.
What is the InChIKey of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is NHQRPXMQEWUYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O5S2/c1-4-16-29(36(32,33)5-2)20-26(31)30(19-22-9-7-6-8-21(22)3)24-14-17-28(18-15-24)37(34,35)25-12-10-23(27)11-13-25/h6-13,24H,4-5,14-20H2,1-3H3.
What are the key properties of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 570.18 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).