(1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

C21H26F3N3O4S — CID 142102307

IUPAC(1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CCS(=O)(=O)c2ccccn2)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H26F3N3O4S/c1-4-27(5-2)16-9-10-17(15(3)14-16)26-20(28)31-18(21(22,23)24)11-13-32(29,30)19-8-6-7-12-25-19/h6-10,12,14,18H,4-5,11,13H2,1-3H3,(H,26,28)
InChIKeyCBDKDYCOOQDAOT-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.58
Rot. Bonds9

About (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

(1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 142102307) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID142102307
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Name(1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CCS(=O)(=O)c2ccccn2)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H26F3N3O4S/c1-4-27(5-2)16-9-10-17(15(3)14-16)26-20(28)31-18(21(22,23)24)11-13-32(29,30)19-8-6-7-12-25-19/h6-10,12,14,18H,4-5,11,13H2,1-3H3,(H,26,28)
InChIKeyCBDKDYCOOQDAOT-UHFFFAOYSA-N
XLogP4.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 142102307) is (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CCS(=O)(=O)c2ccccn2)C(F)(F)F)c(C)c1.
What is the InChIKey of (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is CBDKDYCOOQDAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4S/c1-4-27(5-2)16-9-10-17(15(3)14-16)26-20(28)31-18(21(22,23)24)11-13-32(29,30)19-8-6-7-12-25-19/h6-10,12,14,18H,4-5,11,13H2,1-3H3,(H,26,28).
What are the key properties of (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
(1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 473.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4-pyridin-2-ylsulfonylbutan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 142102307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).