N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine

C19H32N2O4S2 — CID 18352831

IUPACN-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H32N2O4S2/c1-5-20(15-18-10-12-21(13-11-18)27(4,24)25)16(2)14-17-6-8-19(9-7-17)26(3,22)23/h6-9,16,18H,5,10-15H2,1-4H3
InChIKeyHHJBQHDFNPMYNS-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.01
Rot. Bonds8

About N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine

N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine (PubChem CID 18352831) has the molecular formula C19H32N2O4S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
PubChem CID18352831
Molecular FormulaC19H32N2O4S2
Molecular Weight416.61 g/mol
Exact Mass416.18
IUPAC NameN-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H32N2O4S2/c1-5-20(15-18-10-12-21(13-11-18)27(4,24)25)16(2)14-17-6-8-19(9-7-17)26(3,22)23/h6-9,16,18H,5,10-15H2,1-4H3
InChIKeyHHJBQHDFNPMYNS-UHFFFAOYSA-N
XLogP2.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 9795739
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CID 9795741
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CID 9836644
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CID 2911561
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CID 27764355
CID 27764355
CID 57393432
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CID 141659839
CID 141659839
CID 3747253
CID 3747253
CID 2444416
CID 2444416
CID 3146306
CID 3146306
CID 3731509
CID 3731509
CID 3988625
CID 3988625

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The IUPAC name of N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine (CID 18352831) is N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine is CCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The InChIKey is HHJBQHDFNPMYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4S2/c1-5-20(15-18-10-12-21(13-11-18)27(4,24)25)16(2)14-17-6-8-19(9-7-17)26(3,22)23/h6-9,16,18H,5,10-15H2,1-4H3.
What are the key properties of N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine has a molecular weight of 416.61 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylsulfonylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 18352831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).