2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide

C22H31NO2S2 — CID 30943352

IUPAC2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC2(c3cccs3)CCCCC2)c(C)c1C
InChIInChI=1S/C22H31NO2S2/c1-15-16(2)18(4)21(19(5)17(15)3)27(24,25)23-14-22(11-7-6-8-12-22)20-10-9-13-26-20/h9-10,13,23H,6-8,11-12,14H2,1-5H3
InChIKeyWXNHDMXCOKTYDY-UHFFFAOYSA-N
MW405.63 g/mol
LogP5.47
Rot. Bonds5

About 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide

2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide (PubChem CID 30943352) has the molecular formula C22H31NO2S2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide
PubChem CID30943352
Molecular FormulaC22H31NO2S2
Molecular Weight405.63 g/mol
Exact Mass405.18
IUPAC Name2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC2(c3cccs3)CCCCC2)c(C)c1C
InChIInChI=1S/C22H31NO2S2/c1-15-16(2)18(4)21(19(5)17(15)3)27(24,25)23-14-22(11-7-6-8-12-22)20-10-9-13-26-20/h9-10,13,23H,6-8,11-12,14H2,1-5H3
InChIKeyWXNHDMXCOKTYDY-UHFFFAOYSA-N
XLogP5.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide (CID 30943352) is 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCC2(c3cccs3)CCCCC2)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide?
The InChIKey is WXNHDMXCOKTYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2S2/c1-15-16(2)18(4)21(19(5)17(15)3)27(24,25)23-14-22(11-7-6-8-12-22)20-10-9-13-26-20/h9-10,13,23H,6-8,11-12,14H2,1-5H3.
What are the key properties of 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide?
2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide has a molecular weight of 405.63 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 30943352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).