N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C23H23ClFNO4S — CID 35526649

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C
InChIInChI=1S/C23H23ClFNO4S/c1-13-9-17-15(3)22(30-21(17)10-14(13)2)23(27)26(16-7-8-31(28,29)12-16)11-18-19(24)5-4-6-20(18)25/h4-6,9-10,16H,7-8,11-12H2,1-3H3/t16-/m0/s1
InChIKeyRCLVWMQUWJWPQQ-INIZCTEOSA-N
MW463.96 g/mol
LogP4.98
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 35526649) has the molecular formula C23H23ClFNO4S and a molecular weight of 463.96 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID35526649
Molecular FormulaC23H23ClFNO4S
Molecular Weight463.96 g/mol
Exact Mass463.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C
InChIInChI=1S/C23H23ClFNO4S/c1-13-9-17-15(3)22(30-21(17)10-14(13)2)23(27)26(16-7-8-31(28,29)12-16)11-18-19(24)5-4-6-20(18)25/h4-6,9-10,16H,7-8,11-12H2,1-3H3/t16-/m0/s1
InChIKeyRCLVWMQUWJWPQQ-INIZCTEOSA-N
XLogP4.98
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 27309335
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 26819632
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 18884158
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 18879923
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 35526603
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18884125
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 41027812

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 35526649) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is RCLVWMQUWJWPQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClFNO4S/c1-13-9-17-15(3)22(30-21(17)10-14(13)2)23(27)26(16-7-8-31(28,29)12-16)11-18-19(24)5-4-6-20(18)25/h4-6,9-10,16H,7-8,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 463.96 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35526649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).