1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine

C27H32ClN3O4S3 — CID 45483255

IUPAC1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESO=S(=O)(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIInChI=1S/C27H32ClN3O4S3/c28-22-8-11-26(12-9-22)38(34,35)31-24(10-7-21-4-1-2-6-27(21)31)15-19-37(32,33)30-16-13-23(14-17-30)29-20-25-5-3-18-36-25/h1-6,8-9,11-12,18,23-24,29H,7,10,13-17,19-20H2
InChIKeyZGLCFCFZNBHFMB-UHFFFAOYSA-N
MW594.22 g/mol
LogP4.89
Rot. Bonds9

About 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine

1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine (PubChem CID 45483255) has the molecular formula C27H32ClN3O4S3 and a molecular weight of 594.22 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
PubChem CID45483255
Molecular FormulaC27H32ClN3O4S3
Molecular Weight594.22 g/mol
Exact Mass593.12
IUPAC Name1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESO=S(=O)(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIInChI=1S/C27H32ClN3O4S3/c28-22-8-11-26(12-9-22)38(34,35)31-24(10-7-21-4-1-2-6-27(21)31)15-19-37(32,33)30-16-13-23(14-17-30)29-20-25-5-3-18-36-25/h1-6,8-9,11-12,18,23-24,29H,7,10,13-17,19-20H2
InChIKeyZGLCFCFZNBHFMB-UHFFFAOYSA-N
XLogP4.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.22
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine (CID 45483255) is 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine is O=S(=O)(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The InChIKey is ZGLCFCFZNBHFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S3/c28-22-8-11-26(12-9-22)38(34,35)31-24(10-7-21-4-1-2-6-27(21)31)15-19-37(32,33)30-16-13-23(14-17-30)29-20-25-5-3-18-36-25/h1-6,8-9,11-12,18,23-24,29H,7,10,13-17,19-20H2.
What are the key properties of 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine has a molecular weight of 594.22 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 45483255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).