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

C28H37N5O7S — CID 118896640

IUPACN-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H37N5O7S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-34)15-22(14-20)40-26-17-25-24(32(3)28(35)33(25)4)16-23(26)30-41(36,37)27-18-31(2)19-29-27/h13-19,30,34H,5-12H2,1-4H3
InChIKeyKVQHINMFWSWVOJ-UHFFFAOYSA-N
MW587.70 g/mol
LogP3.92
Rot. Bonds15

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

N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118896640) has the molecular formula C28H37N5O7S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118896640
Molecular FormulaC28H37N5O7S
Molecular Weight587.70 g/mol
Exact Mass587.24
IUPAC NameN-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H37N5O7S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-34)15-22(14-20)40-26-17-25-24(32(3)28(35)33(25)4)16-23(26)30-41(36,37)27-18-31(2)19-29-27/h13-19,30,34H,5-12H2,1-4H3
InChIKeyKVQHINMFWSWVOJ-UHFFFAOYSA-N
XLogP3.92
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (CID 118896640) is N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is CCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KVQHINMFWSWVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O7S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-34)15-22(14-20)40-26-17-25-24(32(3)28(35)33(25)4)16-23(26)30-41(36,37)27-18-31(2)19-29-27/h13-19,30,34H,5-12H2,1-4H3.
What are the key properties of N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 587.70 g/mol, XLogP of 3.92, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118896640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).