N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride

C16H26ClN3O3S2 — CID 71782781

IUPACN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride
SMILESCS(=O)(=O)N1CCN(CCNC(=O)CCSc2ccccc2)CC1.Cl
InChIInChI=1S/C16H25N3O3S2.ClH/c1-24(21,22)19-12-10-18(11-13-19)9-8-17-16(20)7-14-23-15-5-3-2-4-6-15;/h2-6H,7-14H2,1H3,(H,17,20);1H
InChIKeyBBDBAHXRPPZHBN-UHFFFAOYSA-N
MW407.99 g/mol
LogP1.28
Rot. Bonds8

About N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride

N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride (PubChem CID 71782781) has the molecular formula C16H26ClN3O3S2 and a molecular weight of 407.99 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride
PubChem CID71782781
Molecular FormulaC16H26ClN3O3S2
Molecular Weight407.99 g/mol
Exact Mass407.11
IUPAC NameN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride
SMILESCS(=O)(=O)N1CCN(CCNC(=O)CCSc2ccccc2)CC1.Cl
InChIInChI=1S/C16H25N3O3S2.ClH/c1-24(21,22)19-12-10-18(11-13-19)9-8-17-16(20)7-14-23-15-5-3-2-4-6-15;/h2-6H,7-14H2,1H3,(H,17,20);1H
InChIKeyBBDBAHXRPPZHBN-UHFFFAOYSA-N
XLogP1.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 39983244
phenyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397608
benzyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397607
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
2-methoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]benzamide
CID 47790621
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-phenyloxane-4-carboxamide
CID 121087464
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944
3,5-dichloro-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]benzamide;hydrochloride
CID 71782782
2-(4-cyanophenoxy)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 51126659
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 47790503
3-fluoro-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]benzamide
CID 47790572

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride?
The IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride (CID 71782781) is N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride is CS(=O)(=O)N1CCN(CCNC(=O)CCSc2ccccc2)CC1.Cl.
What is the InChIKey of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride?
The InChIKey is BBDBAHXRPPZHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2.ClH/c1-24(21,22)19-12-10-18(11-13-19)9-8-17-16(20)7-14-23-15-5-3-2-4-6-15;/h2-6H,7-14H2,1H3,(H,17,20);1H.
What are the key properties of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride?
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-phenylsulfanylpropanamide;hydrochloride is sourced from PubChem (CID 71782781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).