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

C28H38N6O6S — CID 118896376

IUPACN-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H38N6O6S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-29)15-22(14-20)40-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-41(36,37)27-18-32(2)19-30-27/h13-19,31H,5-12,29H2,1-4H3
InChIKeyZKGVLQRSNIMICL-UHFFFAOYSA-N
MW586.72 g/mol
LogP3.89
Rot. Bonds15

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

N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118896376) has the molecular formula C28H38N6O6S and a molecular weight of 586.72 g/mol. Its IUPAC name is N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118896376
Molecular FormulaC28H38N6O6S
Molecular Weight586.72 g/mol
Exact Mass586.26
IUPAC NameN-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H38N6O6S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-29)15-22(14-20)40-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-41(36,37)27-18-32(2)19-30-27/h13-19,31H,5-12,29H2,1-4H3
InChIKeyZKGVLQRSNIMICL-UHFFFAOYSA-N
XLogP3.89
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 53.89
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-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (CID 118896376) is N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is CCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=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-sulfonamide?
The InChIKey is ZKGVLQRSNIMICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O6S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-29)15-22(14-20)40-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-41(36,37)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-sulfonamide?
N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 586.72 g/mol, XLogP of 3.89, 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-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118896376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).