[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

C26H27ClF3N3O4S — CID 22955864

IUPAC[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccc(Cl)cn2)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C26H27ClF3N3O4S/c1-4-33(5-2)21-10-11-22(17(3)13-21)32-25(34)37-23(18-7-6-8-19(14-18)26(28,29)30)16-38(35,36)24-12-9-20(27)15-31-24/h6-15,23H,4-5,16H2,1-3H3,(H,32,34)
InChIKeyMZUWQPHCGFHFBS-UHFFFAOYSA-N
MW570.03 g/mol
LogP6.67
Rot. Bonds9

About [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22955864) has the molecular formula C26H27ClF3N3O4S and a molecular weight of 570.03 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22955864
Molecular FormulaC26H27ClF3N3O4S
Molecular Weight570.03 g/mol
Exact Mass569.14
IUPAC Name[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccc(Cl)cn2)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C26H27ClF3N3O4S/c1-4-33(5-2)21-10-11-22(17(3)13-21)32-25(34)37-23(18-7-6-8-19(14-18)26(28,29)30)16-38(35,36)24-12-9-20(27)15-31-24/h6-15,23H,4-5,16H2,1-3H3,(H,32,34)
InChIKeyMZUWQPHCGFHFBS-UHFFFAOYSA-N
XLogP6.67
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 56.67
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 [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22955864) is [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccc(Cl)cn2)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is MZUWQPHCGFHFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4S/c1-4-33(5-2)21-10-11-22(17(3)13-21)32-25(34)37-23(18-7-6-8-19(14-18)26(28,29)30)16-38(35,36)24-12-9-20(27)15-31-24/h6-15,23H,4-5,16H2,1-3H3,(H,32,34).
What are the key properties of [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 570.03 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22955864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).