N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide

C22H27N3O5S — CID 118896464

IUPACN-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide
SMILESCC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H27N3O5S/c1-14(2)13-29-15-6-5-7-16(10-15)30-21-12-20-19(24(3)22(26)25(20)4)11-18(21)23-31(27,28)17-8-9-17/h5-7,10-12,14,17,23H,8-9,13H2,1-4H3
InChIKeyOETOFCHOQKDFHK-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.61
Rot. Bonds8

About N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide

N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide (PubChem CID 118896464) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide
PubChem CID118896464
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide
SMILESCC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H27N3O5S/c1-14(2)13-29-15-6-5-7-16(10-15)30-21-12-20-19(24(3)22(26)25(20)4)11-18(21)23-31(27,28)17-8-9-17/h5-7,10-12,14,17,23H,8-9,13H2,1-4H3
InChIKeyOETOFCHOQKDFHK-UHFFFAOYSA-N
XLogP3.61
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Iacs-9571
CID 91808039
N-[6-(4-Methoxyphenoxy)-1,3-Dimethyl-2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl]benzenesulfonamide
CID 50796602
N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 118896472
N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 118896486
N-[6-[3-(3-aminopropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 118896529
IACS-7e
CID 118896778
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide
CID 50796790
4-methoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50820637
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-methoxybenzenesulfonamide
CID 127029369
N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 127030561
N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propoxybenzenesulfonamide
CID 50796818
N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide
CID 162394458

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide?
The IUPAC name of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide (CID 118896464) is N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide is CC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide?
The InChIKey is OETOFCHOQKDFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14(2)13-29-15-6-5-7-16(10-15)30-21-12-20-19(24(3)22(26)25(20)4)11-18(21)23-31(27,28)17-8-9-17/h5-7,10-12,14,17,23H,8-9,13H2,1-4H3.
What are the key properties of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide?
N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide is sourced from PubChem (CID 118896464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).