N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide

C28H26ClF2N3O4S — CID 148665506

IUPACN-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCC(c1ccc(S(=O)(=O)CC2CC2)cc1)c1nc2cc(-c3ccccc3OC(F)F)c(Cl)cc2[nH]1
InChIInChI=1S/C28H26ClF2N3O4S/c1-16(35)32-14-22(18-8-10-19(11-9-18)39(36,37)15-17-6-7-17)27-33-24-12-21(23(29)13-25(24)34-27)20-4-2-3-5-26(20)38-28(30)31/h2-5,8-13,17,22,28H,6-7,14-15H2,1H3,(H,32,35)(H,33,34)
InChIKeyNOQNRPATMDADKB-UHFFFAOYSA-N
MW574.05 g/mol
LogP5.94
Rot. Bonds10

About N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide

N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide (PubChem CID 148665506) has the molecular formula C28H26ClF2N3O4S and a molecular weight of 574.05 g/mol. Its IUPAC name is N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide
PubChem CID148665506
Molecular FormulaC28H26ClF2N3O4S
Molecular Weight574.05 g/mol
Exact Mass573.13
IUPAC NameN-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCC(c1ccc(S(=O)(=O)CC2CC2)cc1)c1nc2cc(-c3ccccc3OC(F)F)c(Cl)cc2[nH]1
InChIInChI=1S/C28H26ClF2N3O4S/c1-16(35)32-14-22(18-8-10-19(11-9-18)39(36,37)15-17-6-7-17)27-33-24-12-21(23(29)13-25(24)34-27)20-4-2-3-5-26(20)38-28(30)31/h2-5,8-13,17,22,28H,6-7,14-15H2,1H3,(H,32,35)(H,33,34)
InChIKeyNOQNRPATMDADKB-UHFFFAOYSA-N
XLogP5.94
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide (CID 148665506) is N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide is CC(=O)NCC(c1ccc(S(=O)(=O)CC2CC2)cc1)c1nc2cc(-c3ccccc3OC(F)F)c(Cl)cc2[nH]1.
What is the InChIKey of N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide?
The InChIKey is NOQNRPATMDADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O4S/c1-16(35)32-14-22(18-8-10-19(11-9-18)39(36,37)15-17-6-7-17)27-33-24-12-21(23(29)13-25(24)34-27)20-4-2-3-5-26(20)38-28(30)31/h2-5,8-13,17,22,28H,6-7,14-15H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide?
N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide has a molecular weight of 574.05 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 148665506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).