(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

C23H24FN3O5S — CID 31633063

IUPAC(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCn1c(COC(=O)/C=C/c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H24FN3O5S/c1-2-27-21-9-8-19(33(29,30)26-11-13-31-14-12-26)15-20(21)25-22(27)16-32-23(28)10-5-17-3-6-18(24)7-4-17/h3-10,15H,2,11-14,16H2,1H3/b10-5+
InChIKeyYCDUNAGCOOOTJC-BJMVGYQFSA-N
MW473.53 g/mol
LogP2.97
Rot. Bonds7

About (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 31633063) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID31633063
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCn1c(COC(=O)/C=C/c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H24FN3O5S/c1-2-27-21-9-8-19(33(29,30)26-11-13-31-14-12-26)15-20(21)25-22(27)16-32-23(28)10-5-17-3-6-18(24)7-4-17/h3-10,15H,2,11-14,16H2,1H3/b10-5+
InChIKeyYCDUNAGCOOOTJC-BJMVGYQFSA-N
XLogP2.97
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 25371858
2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42983213
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
CID 24531252
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27640814
N-(2,5-difluorophenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26360656
N-(2,4-difluorophenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26359932
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 42983393
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
CID 55375075
4-[2-[(2,4-difluorophenoxy)methyl]-1-propylbenzimidazol-5-yl]sulfonylmorpholine
CID 38934914

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 31633063) is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is CCn1c(COC(=O)/C=C/c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is YCDUNAGCOOOTJC-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-2-27-21-9-8-19(33(29,30)26-11-13-31-14-12-26)15-20(21)25-22(27)16-32-23(28)10-5-17-3-6-18(24)7-4-17/h3-10,15H,2,11-14,16H2,1H3/b10-5+.
What are the key properties of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 473.53 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 31633063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).