N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide

C27H30N4O3S — CID 142182723

IUPACN-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide
SMILES[H]/N=c1\n(CC(=O)c2cc(C(C)C)c(O)c(N(C)S(C)=O)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H30N4O3S/c1-18(2)21-14-20(15-24(26(21)33)29(3)35(4)34)25(32)17-31-23-13-9-8-12-22(23)30(27(31)28)16-19-10-6-5-7-11-19/h5-15,18,28,33H,16-17H2,1-4H3/b28-27-
InChIKeyJJUCOZUDZZEWCE-DQSJHHFOSA-N
MW490.63 g/mol
LogP4.41
Rot. Bonds8

About N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide

N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide (PubChem CID 142182723) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide.

Molecular Properties

Compound NameN-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide
PubChem CID142182723
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide
SMILES[H]/N=c1\n(CC(=O)c2cc(C(C)C)c(O)c(N(C)S(C)=O)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H30N4O3S/c1-18(2)21-14-20(15-24(26(21)33)29(3)35(4)34)25(32)17-31-23-13-9-8-12-22(23)30(27(31)28)16-19-10-6-5-7-11-19/h5-15,18,28,33H,16-17H2,1-4H3/b28-27-
InChIKeyJJUCOZUDZZEWCE-DQSJHHFOSA-N
XLogP4.41
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
CID 1047175
1-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-(2-imino-3-(4-methylbenzyl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethanone
CID 2858257
2-(3-Benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-ethanone
CID 2858875
1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-2-(3-heptyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-ethanone
CID 4314709
2-[3-(4-tert-Butyl-benzyl)-2-imino-2,3-dihydro-benzoimidazol-1-yl]-1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-ethanone
CID 44328647
1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-2-[2-imino-3-(2-morpholin-4-yl-ethyl)-2,3-dihydro-benzoimidazol-1-yl]-ethanone
CID 1047179
2-(3-Butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 3751851
1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone
CID 1047178
2-(3-Allyl-2-imino-benzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethanone
CID 1047176
1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]ethanone
CID 60130469
N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-3-tert-butyl-2-hydroxyphenyl]-2,2,2-trifluoro-N-methylethanesulfonamide
CID 60130532
1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]ethanone
CID 60130570

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide?
The IUPAC name of N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide (CID 142182723) is N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide.
What is the SMILES notation for N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide?
The canonical SMILES for N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide is [H]/N=c1\n(CC(=O)c2cc(C(C)C)c(O)c(N(C)S(C)=O)c2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide?
The InChIKey is JJUCOZUDZZEWCE-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18(2)21-14-20(15-24(26(21)33)29(3)35(4)34)25(32)17-31-23-13-9-8-12-22(23)30(27(31)28)16-19-10-6-5-7-11-19/h5-15,18,28,33H,16-17H2,1-4H3/b28-27-.
What are the key properties of N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide?
N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide has a molecular weight of 490.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-benzyl-2-iminobenzimidazol-1-yl)acetyl]-2-hydroxy-3-propan-2-ylphenyl]-N-methylmethanesulfinamide is sourced from PubChem (CID 142182723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).