N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide

C21H33NO3S — CID 52637714

IUPACN-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C21H33NO3S/c1-16(2)19-12-11-17(3)14-20(19)22-21(23)15-26(24,25)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20H,7,10-15H2,1-3H3,(H,22,23)/t17-,19+,20+/m0/s1
InChIKeyNLGYPDXYXUYQOI-DFQSSKMNSA-N
MW379.57 g/mol
LogP3.61
Rot. Bonds8

About N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide

N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide (PubChem CID 52637714) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide
PubChem CID52637714
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC NameN-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C21H33NO3S/c1-16(2)19-12-11-17(3)14-20(19)22-21(23)15-26(24,25)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20H,7,10-15H2,1-3H3,(H,22,23)/t17-,19+,20+/m0/s1
InChIKeyNLGYPDXYXUYQOI-DFQSSKMNSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide?
The IUPAC name of N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide (CID 52637714) is N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide?
The canonical SMILES for N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide is CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide?
The InChIKey is NLGYPDXYXUYQOI-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-16(2)19-12-11-17(3)14-20(19)22-21(23)15-26(24,25)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20H,7,10-15H2,1-3H3,(H,22,23)/t17-,19+,20+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide?
N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide has a molecular weight of 379.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-phenylpropylsulfonyl)acetamide is sourced from PubChem (CID 52637714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).