2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide

C23H39N3O5S2 — CID 46108642

IUPAC2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCCS(=O)(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CC(C)C)S(=O)(=O)CC)CC1
InChIInChI=1S/C23H39N3O5S2/c1-6-32(28,29)24-14-12-22(13-15-24)26(17-21-10-8-20(5)9-11-21)23(27)18-25(16-19(3)4)33(30,31)7-2/h8-11,19,22H,6-7,12-18H2,1-5H3
InChIKeySBTHXNDRFIQEHR-UHFFFAOYSA-N
MW501.72 g/mol
LogP2.45
Rot. Bonds11

About 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide

2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46108642) has the molecular formula C23H39N3O5S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46108642
Molecular FormulaC23H39N3O5S2
Molecular Weight501.72 g/mol
Exact Mass501.23
IUPAC Name2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCCS(=O)(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CC(C)C)S(=O)(=O)CC)CC1
InChIInChI=1S/C23H39N3O5S2/c1-6-32(28,29)24-14-12-22(13-15-24)26(17-21-10-8-20(5)9-11-21)23(27)18-25(16-19(3)4)33(30,31)7-2/h8-11,19,22H,6-7,12-18H2,1-5H3
InChIKeySBTHXNDRFIQEHR-UHFFFAOYSA-N
XLogP2.45
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.72
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 46108642) is 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide is CCS(=O)(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CC(C)C)S(=O)(=O)CC)CC1.
What is the InChIKey of 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is SBTHXNDRFIQEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O5S2/c1-6-32(28,29)24-14-12-22(13-15-24)26(17-21-10-8-20(5)9-11-21)23(27)18-25(16-19(3)4)33(30,31)7-2/h8-11,19,22H,6-7,12-18H2,1-5H3.
What are the key properties of 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 501.72 g/mol, XLogP of 2.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).