2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide

C23H28N4O3S2 — CID 55342404

IUPAC2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCSc3ccccc31)n2C
InChIInChI=1S/C23H28N4O3S2/c1-4-26(5-2)32(29,30)17-10-11-19-18(16-17)24-22(25(19)3)12-13-23(28)27-14-15-31-21-9-7-6-8-20(21)27/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyKZYXKFFJOHFZQV-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.68
Rot. Bonds7

About 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide

2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide (PubChem CID 55342404) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
PubChem CID55342404
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCSc3ccccc31)n2C
InChIInChI=1S/C23H28N4O3S2/c1-4-26(5-2)32(29,30)17-10-11-19-18(16-17)24-22(25(19)3)12-13-23(28)27-14-15-31-21-9-7-6-8-20(21)27/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyKZYXKFFJOHFZQV-UHFFFAOYSA-N
XLogP3.68
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-methyl-2-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]benzimidazole-5-sulfonamide
CID 43007561
2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
CID 46696516
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
1-(2,3-dihydroindol-1-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 43007391
N,N,1-trimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)benzimidazole-5-sulfonamide
CID 119401535
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 40606681
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentyl-N-propan-2-ylpropanamide
CID 55601933
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 26364425
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
CID 120509123
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3-indol-1-ylpropyl)propanamide
CID 55369870
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 30235638
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 4964891

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide (CID 55342404) is 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCSc3ccccc31)n2C.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
The InChIKey is KZYXKFFJOHFZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-4-26(5-2)32(29,30)17-10-11-19-18(16-17)24-22(25(19)3)12-13-23(28)27-14-15-31-21-9-7-6-8-20(21)27/h6-11,16H,4-5,12-15H2,1-3H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide has a molecular weight of 472.64 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55342404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).