tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate

C21H27FN2O4S — CID 137423073

IUPACtert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-20(2,3)14-7-10-16(11-8-14)29(26,27)24-15-9-12-18(17(22)13-15)23-19(25)28-21(4,5)6/h7-13,24H,1-6H3,(H,23,25)
InChIKeyWWUYZDRMBMPKER-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.27
Rot. Bonds4

About tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate

tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate (PubChem CID 137423073) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate
PubChem CID137423073
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Nametert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-20(2,3)14-7-10-16(11-8-14)29(26,27)24-15-9-12-18(17(22)13-15)23-19(25)28-21(4,5)6/h7-13,24H,1-6H3,(H,23,25)
InChIKeyWWUYZDRMBMPKER-UHFFFAOYSA-N
XLogP5.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate (CID 137423073) is tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1F.
What is the InChIKey of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate?
The InChIKey is WWUYZDRMBMPKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-20(2,3)14-7-10-16(11-8-14)29(26,27)24-15-9-12-18(17(22)13-15)23-19(25)28-21(4,5)6/h7-13,24H,1-6H3,(H,23,25).
What are the key properties of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate?
tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate has a molecular weight of 422.52 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 137423073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).