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

C26H30ClN3O4S3 — CID 45483323

IUPAC1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESO=S(=O)(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIInChI=1S/C26H30ClN3O4S3/c27-21-8-11-25(12-9-21)37(33,34)30-23(10-7-20-4-1-2-6-26(20)30)19-36(31,32)29-15-13-22(14-16-29)28-18-24-5-3-17-35-24/h1-6,8-9,11-12,17,22-23,28H,7,10,13-16,18-19H2
InChIKeyNGRSBEOWJSJJPL-UHFFFAOYSA-N
MW580.20 g/mol
LogP4.50
Rot. Bonds8

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

1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine (PubChem CID 45483323) has the molecular formula C26H30ClN3O4S3 and a molecular weight of 580.20 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
PubChem CID45483323
Molecular FormulaC26H30ClN3O4S3
Molecular Weight580.20 g/mol
Exact Mass579.11
IUPAC Name1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESO=S(=O)(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIInChI=1S/C26H30ClN3O4S3/c27-21-8-11-25(12-9-21)37(33,34)30-23(10-7-20-4-1-2-6-26(20)30)19-36(31,32)29-15-13-22(14-16-29)28-18-24-5-3-17-35-24/h1-6,8-9,11-12,17,22-23,28H,7,10,13-16,18-19H2
InChIKeyNGRSBEOWJSJJPL-UHFFFAOYSA-N
XLogP4.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.20
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine (CID 45483323) is 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine is O=S(=O)(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The InChIKey is NGRSBEOWJSJJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4S3/c27-21-8-11-25(12-9-21)37(33,34)30-23(10-7-20-4-1-2-6-26(20)30)19-36(31,32)29-15-13-22(14-16-29)28-18-24-5-3-17-35-24/h1-6,8-9,11-12,17,22-23,28H,7,10,13-16,18-19H2.
What are the key properties of 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine?
1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine has a molecular weight of 580.20 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 45483323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).