2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C20H32N4O4S2 — CID 55446695

IUPAC2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCN(Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H32N4O4S2/c1-5-10-23(16-9-12-29(25,26)15-16)14-20-21-18-13-17(30(27,28)22(3)4)7-8-19(18)24(20)11-6-2/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3
InChIKeyJAPABGDIJWVGHD-UHFFFAOYSA-N
MW456.63 g/mol
LogP2.10
Rot. Bonds9

About 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 55446695) has the molecular formula C20H32N4O4S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID55446695
Molecular FormulaC20H32N4O4S2
Molecular Weight456.63 g/mol
Exact Mass456.19
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCN(Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H32N4O4S2/c1-5-10-23(16-9-12-29(25,26)15-16)14-20-21-18-13-17(30(27,28)22(3)4)7-8-19(18)24(20)11-6-2/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3
InChIKeyJAPABGDIJWVGHD-UHFFFAOYSA-N
XLogP2.10
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 78826478
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
CID 42997168
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 30635465
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 52586748
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
N,N-dimethyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 38846412
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
N,N-dimethyl-1-propyl-2-[[3-(trifluoromethyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 46633443
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46814865
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46818040
2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 55752608

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 55446695) is 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCN(Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is JAPABGDIJWVGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S2/c1-5-10-23(16-9-12-29(25,26)15-16)14-20-21-18-13-17(30(27,28)22(3)4)7-8-19(18)24(20)11-6-2/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 456.63 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55446695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).