2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C29H47N3O5S — CID 46108008

IUPAC2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)C1CCN(C(=O)C(C)(C)C)CC1)CC1CCCCC1
InChIInChI=1S/C29H47N3O5S/c1-6-38(35,36)31(20-23-10-8-7-9-11-23)22-27(33)32(21-24-12-14-26(37-5)15-13-24)25-16-18-30(19-17-25)28(34)29(2,3)4/h12-15,23,25H,6-11,16-22H2,1-5H3
InChIKeyZUVLGVRWWSBGHZ-UHFFFAOYSA-N
MW549.78 g/mol
LogP4.29
Rot. Bonds10

About 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 46108008) has the molecular formula C29H47N3O5S and a molecular weight of 549.78 g/mol. Its IUPAC name is 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID46108008
Molecular FormulaC29H47N3O5S
Molecular Weight549.78 g/mol
Exact Mass549.32
IUPAC Name2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)C1CCN(C(=O)C(C)(C)C)CC1)CC1CCCCC1
InChIInChI=1S/C29H47N3O5S/c1-6-38(35,36)31(20-23-10-8-7-9-11-23)22-27(33)32(21-24-12-14-26(37-5)15-13-24)25-16-18-30(19-17-25)28(34)29(2,3)4/h12-15,23,25H,6-11,16-22H2,1-5H3
InChIKeyZUVLGVRWWSBGHZ-UHFFFAOYSA-N
XLogP4.29
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 46108008) is 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)C1CCN(C(=O)C(C)(C)C)CC1)CC1CCCCC1.
What is the InChIKey of 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is ZUVLGVRWWSBGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O5S/c1-6-38(35,36)31(20-23-10-8-7-9-11-23)22-27(33)32(21-24-12-14-26(37-5)15-13-24)25-16-18-30(19-17-25)28(34)29(2,3)4/h12-15,23,25H,6-11,16-22H2,1-5H3.
What are the key properties of 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 549.78 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethyl(ethylsulfonyl)amino]-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46108008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).