2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide

C19H22ClN5O4S — CID 55544479

IUPAC2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(/C(Cl)=C/c3cn(C)c(=O)n(C)c3=O)[nH]c2c1
InChIInChI=1S/C19H22ClN5O4S/c1-5-25(6-2)30(28,29)13-7-8-15-16(10-13)22-17(21-15)14(20)9-12-11-23(3)19(27)24(4)18(12)26/h7-11H,5-6H2,1-4H3,(H,21,22)/b14-9-
InChIKeyYIJHJMGHRUXUEU-ZROIWOOFSA-N
MW451.94 g/mol
LogP1.73
Rot. Bonds6

About 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide

2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide (PubChem CID 55544479) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide
PubChem CID55544479
Molecular FormulaC19H22ClN5O4S
Molecular Weight451.94 g/mol
Exact Mass451.11
IUPAC Name2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(/C(Cl)=C/c3cn(C)c(=O)n(C)c3=O)[nH]c2c1
InChIInChI=1S/C19H22ClN5O4S/c1-5-25(6-2)30(28,29)13-7-8-15-16(10-13)22-17(21-15)14(20)9-12-11-23(3)19(27)24(4)18(12)26/h7-11H,5-6H2,1-4H3,(H,21,22)/b14-9-
InChIKeyYIJHJMGHRUXUEU-ZROIWOOFSA-N
XLogP1.73
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide (CID 55544479) is 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nc(/C(Cl)=C/c3cn(C)c(=O)n(C)c3=O)[nH]c2c1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is YIJHJMGHRUXUEU-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-5-25(6-2)30(28,29)13-7-8-15-16(10-13)22-17(21-15)14(20)9-12-11-23(3)19(27)24(4)18(12)26/h7-11H,5-6H2,1-4H3,(H,21,22)/b14-9-.
What are the key properties of 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 451.94 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N,N-diethyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 55544479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).