[4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate

C21H33NO4S — CID 58145574

IUPAC[4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate
SMILESCCCCc1ccc(NC(=O)OC2CCC(CS(=O)(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H33NO4S/c1-4-5-6-17-7-11-19(12-8-17)22-21(23)26-20-13-9-18(10-14-20)15-27(24,25)16(2)3/h7-8,11-12,16,18,20H,4-6,9-10,13-15H2,1-3H3,(H,22,23)
InChIKeyQBLXNQIXWFXVMJ-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.96
Rot. Bonds8

About [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate

[4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate (PubChem CID 58145574) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate.

Molecular Properties

Compound Name[4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate
PubChem CID58145574
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Name[4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate
SMILESCCCCc1ccc(NC(=O)OC2CCC(CS(=O)(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H33NO4S/c1-4-5-6-17-7-11-19(12-8-17)22-21(23)26-20-13-9-18(10-14-20)15-27(24,25)16(2)3/h7-8,11-12,16,18,20H,4-6,9-10,13-15H2,1-3H3,(H,22,23)
InChIKeyQBLXNQIXWFXVMJ-UHFFFAOYSA-N
XLogP4.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate?
The IUPAC name of [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate (CID 58145574) is [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate.
What is the SMILES notation for [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate?
The canonical SMILES for [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate is CCCCc1ccc(NC(=O)OC2CCC(CS(=O)(=O)C(C)C)CC2)cc1.
What is the InChIKey of [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate?
The InChIKey is QBLXNQIXWFXVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-4-5-6-17-7-11-19(12-8-17)22-21(23)26-20-13-9-18(10-14-20)15-27(24,25)16(2)3/h7-8,11-12,16,18,20H,4-6,9-10,13-15H2,1-3H3,(H,22,23).
What are the key properties of [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate?
[4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate has a molecular weight of 395.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate is sourced from PubChem (CID 58145574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).