N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide

C24H27N5O2S — CID 143733514

IUPACN,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide
SMILESCCN(CC)S(=O)c1ccc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)[nH]c2c1
InChIInChI=1S/C24H27N5O2S/c1-5-29(6-2)32(30)19-9-10-20-21(14-19)27-24(26-20)12-8-18-7-11-22(23(13-18)31-4)28-15-17(3)25-16-28/h7-16H,5-6H2,1-4H3,(H,26,27)/b12-8+
InChIKeyDYEDPQKUICJPQS-XYOKQWHBSA-N
MW449.58 g/mol
LogP4.60
Rot. Bonds8

About N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide

N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide (PubChem CID 143733514) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide
PubChem CID143733514
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide
SMILESCCN(CC)S(=O)c1ccc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)[nH]c2c1
InChIInChI=1S/C24H27N5O2S/c1-5-29(6-2)32(30)19-9-10-20-21(14-19)27-24(26-20)12-8-18-7-11-22(23(13-18)31-4)28-15-17(3)25-16-28/h7-16H,5-6H2,1-4H3,(H,26,27)/b12-8+
InChIKeyDYEDPQKUICJPQS-XYOKQWHBSA-N
XLogP4.60
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole
CID 25004450
N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 68719048
6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 68717315
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
CID 136601982
5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 173103781
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide
CID 24852338
5-tert-butyl-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-oxadiazole
CID 68717820
(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)ethenesulfonamide
CID 25184551
3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
CID 73014041

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide?
The IUPAC name of N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide (CID 143733514) is N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide.
What is the SMILES notation for N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide?
The canonical SMILES for N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide is CCN(CC)S(=O)c1ccc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)[nH]c2c1.
What is the InChIKey of N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide?
The InChIKey is DYEDPQKUICJPQS-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-29(6-2)32(30)19-9-10-20-21(14-19)27-24(26-20)12-8-18-7-11-22(23(13-18)31-4)28-15-17(3)25-16-28/h7-16H,5-6H2,1-4H3,(H,26,27)/b12-8+.
What are the key properties of N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide?
N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide has a molecular weight of 449.58 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide is sourced from PubChem (CID 143733514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).