N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide

C27H31N5O5S — CID 118896578

IUPACN-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide
SMILESC=CCN(c1cc2c(cc1Oc1cccc(OCCC)c1)n(C)c(=O)n2C)S(=O)(=O)c1cn(CC=C)cn1
InChIInChI=1S/C27H31N5O5S/c1-6-12-31-18-26(28-19-31)38(34,35)32(13-7-2)24-16-22-23(30(5)27(33)29(22)4)17-25(24)37-21-11-9-10-20(15-21)36-14-8-3/h6-7,9-11,15-19H,1-2,8,12-14H2,3-5H3
InChIKeyCJVNJQHHJVMESO-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.22
Rot. Bonds12

About N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide

N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide (PubChem CID 118896578) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide
PubChem CID118896578
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC NameN-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide
SMILESC=CCN(c1cc2c(cc1Oc1cccc(OCCC)c1)n(C)c(=O)n2C)S(=O)(=O)c1cn(CC=C)cn1
InChIInChI=1S/C27H31N5O5S/c1-6-12-31-18-26(28-19-31)38(34,35)32(13-7-2)24-16-22-23(30(5)27(33)29(22)4)17-25(24)37-21-11-9-10-20(15-21)36-14-8-3/h6-7,9-11,15-19H,1-2,8,12-14H2,3-5H3
InChIKeyCJVNJQHHJVMESO-UHFFFAOYSA-N
XLogP4.22
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide (CID 118896578) is N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide is C=CCN(c1cc2c(cc1Oc1cccc(OCCC)c1)n(C)c(=O)n2C)S(=O)(=O)c1cn(CC=C)cn1.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide?
The InChIKey is CJVNJQHHJVMESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-6-12-31-18-26(28-19-31)38(34,35)32(13-7-2)24-16-22-23(30(5)27(33)29(22)4)17-25(24)37-21-11-9-10-20(15-21)36-14-8-3/h6-7,9-11,15-19H,1-2,8,12-14H2,3-5H3.
What are the key properties of N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide?
N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide has a molecular weight of 537.64 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide is sourced from PubChem (CID 118896578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).