4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene

C71H109NO9S4 — CID 158960397

About 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene

4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene (PubChem CID 158960397) has the molecular formula C71H109NO9S4 and a molecular weight of 1248.92 g/mol. Its IUPAC name is 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene.

Molecular Properties

• Compound Name: 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene
• PubChem CID: 158960397
• Molecular Formula: C71H109NO9S4
• Molecular Weight: 1248.92 g/mol
• Exact Mass: 1247.70
• IUPAC Name: 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene
• SMILES: CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-c3cccs3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(OC3CCOCC3)cc2)CC1.Cc1cc(C(=O)NC(C)C)ccc1CCC1CCC(CS(=O)(=O)C(C)(C)C)CC1
• InChI: InChI=1S/C24H39NO3S.C24H38O4S.C23H32O2S2/c1-17(2)25-23(26)22-14-13-21(18(3)15-22)12-11-19-7-9-20(10-8-19)16-29(27,28)24(4,5)6;1-24(2,3)29(25,26)18-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)28-23-14-16-27-17-15-23;1-23(2,3)27(24,25)17-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)22-5-4-16-26-22/h13-15,17,19-20H,7-12,16H2,1-6H3,(H,25,26);10-13,19,21,23H,4-9,14-18H2,1-3H3;4-5,12-16,18,20H,6-11,17H2,1-3H3
• InChIKey: JMNWGRULBTWBHN-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 149.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.92
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene?

The IUPAC name of 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene (CID 158960397) is 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene.

What is the SMILES notation for 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene?

The canonical SMILES for 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene is CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-c3cccs3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(OC3CCOCC3)cc2)CC1.Cc1cc(C(=O)NC(C)C)ccc1CCC1CCC(CS(=O)(=O)C(C)(C)C)CC1.

What is the InChIKey of 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene?

The InChIKey is JMNWGRULBTWBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3S.C24H38O4S.C23H32O2S2/c1-17(2)25-23(26)22-14-13-21(18(3)15-22)12-11-19-7-9-20(10-8-19)16-29(27,28)24(4,5)6;1-24(2,3)29(25,26)18-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)28-23-14-16-27-17-15-23;1-23(2,3)27(24,25)17-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)22-5-4-16-26-22/h13-15,17,19-20H,7-12,16H2,1-6H3,(H,25,26);10-13,19,21,23H,4-9,14-18H2,1-3H3;4-5,12-16,18,20H,6-11,17H2,1-3H3.

What are the key properties of 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene?

4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene has a molecular weight of 1248.92 g/mol, XLogP of 16.65, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-3-methyl-N-propan-2-ylbenzamide;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]thiophene is sourced from PubChem (CID 158960397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).