[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid

C19H20F3NO4S — CID 66671895

IUPAC[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)23(17(24)25)16(28(26,27)15-10-5-4-6-11-15)13-8-7-9-14(12-13)19(20,21)22/h4-12,16H,1-3H3,(H,24,25)
InChIKeyBYXCREDKJCBXFG-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.96
Rot. Bonds4

About [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid

[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid (PubChem CID 66671895) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid
PubChem CID66671895
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Name[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)23(17(24)25)16(28(26,27)15-10-5-4-6-11-15)13-8-7-9-14(12-13)19(20,21)22/h4-12,16H,1-3H3,(H,24,25)
InChIKeyBYXCREDKJCBXFG-UHFFFAOYSA-N
XLogP4.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid?
The IUPAC name of [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid (CID 66671895) is [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid.
What is the SMILES notation for [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid?
The canonical SMILES for [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid?
The InChIKey is BYXCREDKJCBXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-18(2,3)23(17(24)25)16(28(26,27)15-10-5-4-6-11-15)13-8-7-9-14(12-13)19(20,21)22/h4-12,16H,1-3H3,(H,24,25).
What are the key properties of [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid?
[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid has a molecular weight of 415.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66671895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).