N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride

C18H21Cl2N3O4S — CID 42997088

IUPACN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1cc[n+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.[Cl-]
InChIInChI=1S/C18H20ClN3O4S.ClH/c1-14-4-6-21(7-5-14)13-18(23)20-17-12-15(2-3-16(17)19)27(24,25)22-8-10-26-11-9-22;/h2-7,12H,8-11,13H2,1H3;1H
InChIKeyKIWAZXTULUKEMC-UHFFFAOYSA-N
MW446.36 g/mol
LogP-1.40
Rot. Bonds5

About N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride (PubChem CID 42997088) has the molecular formula C18H21Cl2N3O4S and a molecular weight of 446.36 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride
PubChem CID42997088
Molecular FormulaC18H21Cl2N3O4S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1cc[n+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.[Cl-]
InChIInChI=1S/C18H20ClN3O4S.ClH/c1-14-4-6-21(7-5-14)13-18(23)20-17-12-15(2-3-16(17)19)27(24,25)22-8-10-26-11-9-22;/h2-7,12H,8-11,13H2,1H3;1H
InChIKeyKIWAZXTULUKEMC-UHFFFAOYSA-N
XLogP-1.40
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 30234663
1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 31336023
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 27195451
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247
N-(2,5-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 4624473
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N'-pyrimidin-2-yloxamide
CID 108520203
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 8857820
N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514243
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[(2-methoxyphenyl)methylamino]acetamide
CID 3791906
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methylfuran-2-carboxamide
CID 108791562

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride (CID 42997088) is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride is Cc1cc[n+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.[Cl-].
What is the InChIKey of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is KIWAZXTULUKEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S.ClH/c1-14-4-6-21(7-5-14)13-18(23)20-17-12-15(2-3-16(17)19)27(24,25)22-8-10-26-11-9-22;/h2-7,12H,8-11,13H2,1H3;1H.
What are the key properties of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 446.36 g/mol, XLogP of -1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 42997088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).