N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide

C28H38N6O5S — CID 145025893

IUPACN-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide
SMILESCCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H38N6O5S/c1-5-11-37-20-13-21(38-12-9-7-6-8-10-29)15-22(14-20)39-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-40(36)27-18-32(2)19-30-27/h13-19,31H,5-12,29H2,1-4H3
InChIKeyPIBPYYMZETXSGN-UHFFFAOYSA-N
MW570.72 g/mol
LogP4.22
Rot. Bonds15

About N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide

N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide (PubChem CID 145025893) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide.

Molecular Properties

Compound NameN-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide
PubChem CID145025893
Molecular FormulaC28H38N6O5S
Molecular Weight570.72 g/mol
Exact Mass570.26
IUPAC NameN-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide
SMILESCCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H38N6O5S/c1-5-11-37-20-13-21(38-12-9-7-6-8-10-29)15-22(14-20)39-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-40(36)27-18-32(2)19-30-27/h13-19,31H,5-12,29H2,1-4H3
InChIKeyPIBPYYMZETXSGN-UHFFFAOYSA-N
XLogP4.22
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid
CID 118896551
6-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]hexylcarbamic acid
CID 118902387
N-[6-(4-chloro-3-propoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896408
N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 118909793
4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium
CID 118896459
N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 118896837
3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide
CID 118896595
N-[6-(2-chloro-3-propoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896513
N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-propan-2-ylbenzenesulfonamide
CID 118896553
5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole
CID 118902375
N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 118896643
3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde
CID 159894638

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide?
The IUPAC name of N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide (CID 145025893) is N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide.
What is the SMILES notation for N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide?
The canonical SMILES for N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide is CCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide?
The InChIKey is PIBPYYMZETXSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5S/c1-5-11-37-20-13-21(38-12-9-7-6-8-10-29)15-22(14-20)39-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-40(36)27-18-32(2)19-30-27/h13-19,31H,5-12,29H2,1-4H3.
What are the key properties of N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide?
N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide has a molecular weight of 570.72 g/mol, XLogP of 4.22, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide is sourced from PubChem (CID 145025893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).