N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide

C19H29N3O4S2 — CID 22552795

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C19H29N3O4S2/c1-27-18-6-4-16(5-7-18)8-9-20-19(23)17-3-2-10-22(15-17)28(24,25)21-11-13-26-14-12-21/h4-7,17H,2-3,8-15H2,1H3,(H,20,23)
InChIKeyQWKPRMWQOOWHKJ-UHFFFAOYSA-N
MW427.59 g/mol
LogP1.36
Rot. Bonds7

About N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide

N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide (PubChem CID 22552795) has the molecular formula C19H29N3O4S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
PubChem CID22552795
Molecular FormulaC19H29N3O4S2
Molecular Weight427.59 g/mol
Exact Mass427.16
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C19H29N3O4S2/c1-27-18-6-4-16(5-7-18)8-9-20-19(23)17-3-2-10-22(15-17)28(24,25)21-11-13-26-14-12-21/h4-7,17H,2-3,8-15H2,1H3,(H,20,23)
InChIKeyQWKPRMWQOOWHKJ-UHFFFAOYSA-N
XLogP1.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide (CID 22552795) is N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide is CSc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is QWKPRMWQOOWHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S2/c1-27-18-6-4-16(5-7-18)8-9-20-19(23)17-3-2-10-22(15-17)28(24,25)21-11-13-26-14-12-21/h4-7,17H,2-3,8-15H2,1H3,(H,20,23).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 22552795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).