N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide

C28H29ClFN3O4S — CID 118456312

IUPACN-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCn1c(C(C)(C)Oc2ccc(Cl)cc2F)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H29ClFN3O4S/c1-5-33-24-13-10-20(31-26(34)15-18-7-11-21(12-8-18)38(35,36)6-2)17-23(24)32-27(33)28(3,4)37-25-14-9-19(29)16-22(25)30/h7-14,16-17H,5-6,15H2,1-4H3,(H,31,34)
InChIKeyUVRJVNOHWPXPTN-UHFFFAOYSA-N
MW558.08 g/mol
LogP6.14
Rot. Bonds9

About N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 118456312) has the molecular formula C28H29ClFN3O4S and a molecular weight of 558.08 g/mol. Its IUPAC name is N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID118456312
Molecular FormulaC28H29ClFN3O4S
Molecular Weight558.08 g/mol
Exact Mass557.16
IUPAC NameN-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCn1c(C(C)(C)Oc2ccc(Cl)cc2F)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H29ClFN3O4S/c1-5-33-24-13-10-20(31-26(34)15-18-7-11-21(12-8-18)38(35,36)6-2)17-23(24)32-27(33)28(3,4)37-25-14-9-19(29)16-22(25)30/h7-14,16-17H,5-6,15H2,1-4H3,(H,31,34)
InChIKeyUVRJVNOHWPXPTN-UHFFFAOYSA-N
XLogP6.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.08
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2,4-difluorophenoxy)-difluoromethyl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456353
N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118455986
N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720320
N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide
CID 163809253
N-[4-[2-(2,4-difluorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456129
N-[2-[2-(3,4-difluorophenoxy)propan-2-yl]-1-methylbenzimidazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 118461721
3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol
CID 145279880
2-[2-(2,4-dichlorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-amine
CID 118456125
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196889
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
N-[4-[2-(2-chloro-4-fluorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456138

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 118456312) is N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCn1c(C(C)(C)Oc2ccc(Cl)cc2F)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is UVRJVNOHWPXPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4S/c1-5-33-24-13-10-20(31-26(34)15-18-7-11-21(12-8-18)38(35,36)6-2)17-23(24)32-27(33)28(3,4)37-25-14-9-19(29)16-22(25)30/h7-14,16-17H,5-6,15H2,1-4H3,(H,31,34).
What are the key properties of N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 558.08 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 118456312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).