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

C27H35N5O7S — CID 118909793

IUPACN-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide
SMILESCCCOc1cc(OCCCOC)cc(Oc2cc3c(cc2NS(=O)(=O)c2cnn(C)c2C)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H35N5O7S/c1-7-9-37-19-12-20(38-11-8-10-36-6)14-21(13-19)39-25-16-24-23(30(3)27(33)31(24)4)15-22(25)29-40(34,35)26-17-28-32(5)18(26)2/h12-17,29H,7-11H2,1-6H3
InChIKeyBZZWITNDXVCTQO-UHFFFAOYSA-N
MW573.67 g/mol
LogP3.72
Rot. Bonds13

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

N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide (PubChem CID 118909793) has the molecular formula C27H35N5O7S and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide
PubChem CID118909793
Molecular FormulaC27H35N5O7S
Molecular Weight573.67 g/mol
Exact Mass573.23
IUPAC NameN-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide
SMILESCCCOc1cc(OCCCOC)cc(Oc2cc3c(cc2NS(=O)(=O)c2cnn(C)c2C)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H35N5O7S/c1-7-9-37-19-12-20(38-11-8-10-36-6)14-21(13-19)39-25-16-24-23(30(3)27(33)31(24)4)15-22(25)29-40(34,35)26-17-28-32(5)18(26)2/h12-17,29H,7-11H2,1-6H3
InChIKeyBZZWITNDXVCTQO-UHFFFAOYSA-N
XLogP3.72
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide (CID 118909793) is N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide is CCCOc1cc(OCCCOC)cc(Oc2cc3c(cc2NS(=O)(=O)c2cnn(C)c2C)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is BZZWITNDXVCTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O7S/c1-7-9-37-19-12-20(38-11-8-10-36-6)14-21(13-19)39-25-16-24-23(30(3)27(33)31(24)4)15-22(25)29-40(34,35)26-17-28-32(5)18(26)2/h12-17,29H,7-11H2,1-6H3.
What are the key properties of N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide?
N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 573.67 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 118909793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).