N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide

C23H29N3O2S — CID 143021986

IUPACN-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide
SMILESCCCc1nc2cc(N(C)S(=O)c3ccccc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H29N3O2S/c1-3-7-23-24-21-16-19(25(2)29(27)20-8-5-4-6-9-20)10-11-22(21)26(23)17-18-12-14-28-15-13-18/h4-6,8-11,16,18H,3,7,12-15,17H2,1-2H3
InChIKeyYMQFXRLABINQOR-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.57
Rot. Bonds7

About N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide

N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide (PubChem CID 143021986) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide
PubChem CID143021986
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide
SMILESCCCc1nc2cc(N(C)S(=O)c3ccccc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H29N3O2S/c1-3-7-23-24-21-16-19(25(2)29(27)20-8-5-4-6-9-20)10-11-22(21)26(23)17-18-12-14-28-15-13-18/h4-6,8-11,16,18H,3,7,12-15,17H2,1-2H3
InChIKeyYMQFXRLABINQOR-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
CID 143203873
2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole
CID 63713165
N-methyl-N-[1-(oxan-4-ylmethyl)-2-(pyridin-2-ylmethyl)benzimidazol-5-yl]acetamide
CID 58836899
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
N-(2-ethyloxiran-2-yl)-N-methyl-1-(oxan-4-ylmethyl)-2-(pyridin-2-ylmethyl)benzimidazol-5-amine
CID 143022457
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
CID 143562037
3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 82774632
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
1-(piperidin-4-ylmethyl)-2-propylbenzimidazole
CID 82149668
N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine
CID 143204190
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide?
The IUPAC name of N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide (CID 143021986) is N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide.
What is the SMILES notation for N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide?
The canonical SMILES for N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide is CCCc1nc2cc(N(C)S(=O)c3ccccc3)ccc2n1CC1CCOCC1.
What is the InChIKey of N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide?
The InChIKey is YMQFXRLABINQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-3-7-23-24-21-16-19(25(2)29(27)20-8-5-4-6-9-20)10-11-22(21)26(23)17-18-12-14-28-15-13-18/h4-6,8-11,16,18H,3,7,12-15,17H2,1-2H3.
What are the key properties of N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide?
N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide has a molecular weight of 411.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide is sourced from PubChem (CID 143021986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).