ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate

C19H34N2O4S — CID 142910553

IUPACethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate
SMILESCC.CCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCNCC1.O
InChIInChI=1S/C17H26N2O3S.C2H6.H2O/c1-3-12-19(15-8-10-18-11-9-15)17(20)13-14-4-6-16(7-5-14)23(2,21)22;1-2;/h4-7,15,18H,3,8-13H2,1-2H3;1-2H3;1H2
InChIKeyDGONAYQJMJGKIP-UHFFFAOYSA-N
MW386.56 g/mol
LogP1.82
Rot. Bonds6

About ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate

ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate (PubChem CID 142910553) has the molecular formula C19H34N2O4S and a molecular weight of 386.56 g/mol. Its IUPAC name is ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate.

Molecular Properties

Compound Nameethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate
PubChem CID142910553
Molecular FormulaC19H34N2O4S
Molecular Weight386.56 g/mol
Exact Mass386.22
IUPAC Nameethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate
SMILESCC.CCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCNCC1.O
InChIInChI=1S/C17H26N2O3S.C2H6.H2O/c1-3-12-19(15-8-10-18-11-9-15)17(20)13-14-4-6-16(7-5-14)23(2,21)22;1-2;/h4-7,15,18H,3,8-13H2,1-2H3;1-2H3;1H2
InChIKeyDGONAYQJMJGKIP-UHFFFAOYSA-N
XLogP1.82
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-nitrophenyl)-N-piperidin-4-yl-N-propylacetamide;hydrochloride
CID 119825202
2-phenyl-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119532603
2-(6-methyl-3-pyridinyl)-N-piperidin-4-yl-N-propylacetamide
CID 119825418
2-(4-methoxyphenyl)-N-propyl-N-pyrrolidin-3-ylacetamide
CID 60807367
N-piperidin-4-yl-N-propyl-2-thiophen-3-ylacetamide
CID 60806077
2-(1-methylpyrazol-4-yl)-N-piperidin-4-yl-N-propylacetamide
CID 119823248
2-(4-fluorophenyl)-N-piperidin-3-yl-N-propylacetamide
CID 60805878
2-(4-methylphenyl)-N-piperidin-3-yl-N-propylacetamide
CID 60799979
2-(4-chlorophenyl)-N-ethyl-N-piperidin-4-ylacetamide
CID 60806745
3-methylsulfonyl-N-piperidin-4-yl-N-propylpropanamide
CID 54895477
2-(3-methylphenyl)-N-propyl-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 94420232
N-propyl-N-pyrrolidin-3-yl-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 119532441

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate?
The IUPAC name of ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate (CID 142910553) is ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate.
What is the SMILES notation for ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate?
The canonical SMILES for ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate is CC.CCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCNCC1.O.
What is the InChIKey of ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate?
The InChIKey is DGONAYQJMJGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2H6.H2O/c1-3-12-19(15-8-10-18-11-9-15)17(20)13-14-4-6-16(7-5-14)23(2,21)22;1-2;/h4-7,15,18H,3,8-13H2,1-2H3;1-2H3;1H2.
What are the key properties of ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate?
ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate has a molecular weight of 386.56 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylsulfonylphenyl)-N-piperidin-4-yl-N-propylacetamide;hydrate is sourced from PubChem (CID 142910553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).