tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate

C22H36N2O5S — CID 59382985

IUPACtert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(C)C(CNC(=O)OC(C)(C)C)CC2(O)CCCCC2)cc1
InChIInChI=1S/C22H36N2O5S/c1-17-9-11-19(12-10-17)30(27,28)24(5)18(15-22(26)13-7-6-8-14-22)16-23-20(25)29-21(2,3)4/h9-12,18,26H,6-8,13-16H2,1-5H3,(H,23,25)
InChIKeyQQMNWXGXQZAJDS-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate

tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate (PubChem CID 59382985) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate
PubChem CID59382985
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Nametert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(C)C(CNC(=O)OC(C)(C)C)CC2(O)CCCCC2)cc1
InChIInChI=1S/C22H36N2O5S/c1-17-9-11-19(12-10-17)30(27,28)24(5)18(15-22(26)13-7-6-8-14-22)16-23-20(25)29-21(2,3)4/h9-12,18,26H,6-8,13-16H2,1-5H3,(H,23,25)
InChIKeyQQMNWXGXQZAJDS-UHFFFAOYSA-N
XLogP3.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate (CID 59382985) is tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate is Cc1ccc(S(=O)(=O)N(C)C(CNC(=O)OC(C)(C)C)CC2(O)CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate?
The InChIKey is QQMNWXGXQZAJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-17-9-11-19(12-10-17)30(27,28)24(5)18(15-22(26)13-7-6-8-14-22)16-23-20(25)29-21(2,3)4/h9-12,18,26H,6-8,13-16H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate?
tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate has a molecular weight of 440.61 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-hydroxycyclohexyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propyl]carbamate is sourced from PubChem (CID 59382985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).