2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide

C19H19ClF3N3O6S — CID 147625287

IUPAC2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O)NCC(F)(F)F
InChIInChI=1S/C19H19ClF3N3O6S/c20-11-4-5-12(25-18(29)26-13-3-1-2-10-6-7-32-16(10)13)15(28)17(11)33(30,31)8-14(27)24-9-19(21,22)23/h4-7,13,28H,1-3,8-9H2,(H,24,27)(H2,25,26,29)/t13-/m0/s1
InChIKeyGEQQIDUWOAIIPF-ZDUSSCGKSA-N
MW509.89 g/mol
LogP3.29
Rot. Bonds6

About 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide

2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 147625287) has the molecular formula C19H19ClF3N3O6S and a molecular weight of 509.89 g/mol. Its IUPAC name is 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID147625287
Molecular FormulaC19H19ClF3N3O6S
Molecular Weight509.89 g/mol
Exact Mass509.06
IUPAC Name2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O)NCC(F)(F)F
InChIInChI=1S/C19H19ClF3N3O6S/c20-11-4-5-12(25-18(29)26-13-3-1-2-10-6-7-32-16(10)13)15(28)17(11)33(30,31)8-14(27)24-9-19(21,22)23/h4-7,13,28H,1-3,8-9H2,(H,24,27)(H2,25,26,29)/t13-/m0/s1
InChIKeyGEQQIDUWOAIIPF-ZDUSSCGKSA-N
XLogP3.29
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.89
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide (CID 147625287) is 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide is O=C(CS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O)NCC(F)(F)F.
What is the InChIKey of 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GEQQIDUWOAIIPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClF3N3O6S/c20-11-4-5-12(25-18(29)26-13-3-1-2-10-6-7-32-16(10)13)15(28)17(11)33(30,31)8-14(27)24-9-19(21,22)23/h4-7,13,28H,1-3,8-9H2,(H,24,27)(H2,25,26,29)/t13-/m0/s1.
What are the key properties of 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 509.89 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 147625287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).