5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide

C26H31N3O4S3 — CID 24762854

IUPAC5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide
SMILESCc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)c3ccccc3)s1)C2
InChIInChI=1S/C26H31N3O4S3/c1-19-8-11-24(29-16-14-28(2)15-17-29)23-18-20(9-10-22(19)23)27-36(32,33)26-13-12-25(34-26)35(30,31)21-6-4-3-5-7-21/h3-8,11-13,20,27H,9-10,14-18H2,1-2H3/t20-/m1/s1
InChIKeyFBWYXLUVBAMRRZ-HXUWFJFHSA-N
MW545.75 g/mol
LogP3.48
Rot. Bonds6

About 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide

5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide (PubChem CID 24762854) has the molecular formula C26H31N3O4S3 and a molecular weight of 545.75 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide
PubChem CID24762854
Molecular FormulaC26H31N3O4S3
Molecular Weight545.75 g/mol
Exact Mass545.15
IUPAC Name5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide
SMILESCc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)c3ccccc3)s1)C2
InChIInChI=1S/C26H31N3O4S3/c1-19-8-11-24(29-16-14-28(2)15-17-29)23-18-20(9-10-22(19)23)27-36(32,33)26-13-12-25(34-26)35(30,31)21-6-4-3-5-7-21/h3-8,11-13,20,27H,9-10,14-18H2,1-2H3/t20-/m1/s1
InChIKeyFBWYXLUVBAMRRZ-HXUWFJFHSA-N
XLogP3.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide
CID 24762774
4-ethyl-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 24763183
N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 68959952
5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide
CID 91307208
4-chloro-N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 18622549
[5-(benzenesulfonyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 53124423
2-methyl-N-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 18475786
2-methyl-N-[(2R)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 54135218
1-methyl-4-[(7R)-4-methyl-7-(6-phenoxy-2H-pyridin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine
CID 141189584
1-methyl-4-(7-methyl-1,3-dihydro-2-benzothiophen-4-yl)piperazine
CID 155458897
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-[2-(methylamino)ethyl]-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide
CID 106025620

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide (CID 24762854) is 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide is Cc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)c3ccccc3)s1)C2.
What is the InChIKey of 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide?
The InChIKey is FBWYXLUVBAMRRZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O4S3/c1-19-8-11-24(29-16-14-28(2)15-17-29)23-18-20(9-10-22(19)23)27-36(32,33)26-13-12-25(34-26)35(30,31)21-6-4-3-5-7-21/h3-8,11-13,20,27H,9-10,14-18H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide?
5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide has a molecular weight of 545.75 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 24762854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).