N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide

C20H27N4O3S+ — CID 9195592

IUPACN-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide
SMILESCc1cccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCCC3)c[nH+]2)c1C
InChIInChI=1S/C20H26N4O3S/c1-15-7-6-8-18(16(15)2)22-20(25)14-23(3)19-10-9-17(13-21-19)28(26,27)24-11-4-5-12-24/h6-10,13H,4-5,11-12,14H2,1-3H3,(H,22,25)/p+1
InChIKeyRYGNIHFVYSHHJA-UHFFFAOYSA-O
MW403.53 g/mol
LogP1.98
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide

N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide (PubChem CID 9195592) has the molecular formula C20H27N4O3S+ and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide
PubChem CID9195592
Molecular FormulaC20H27N4O3S+
Molecular Weight403.53 g/mol
Exact Mass403.18
IUPAC NameN-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide
SMILESCc1cccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCCC3)c[nH+]2)c1C
InChIInChI=1S/C20H26N4O3S/c1-15-7-6-8-18(16(15)2)22-20(25)14-23(3)19-10-9-17(13-21-19)28(26,27)24-11-4-5-12-24/h6-10,13H,4-5,11-12,14H2,1-3H3,(H,22,25)/p+1
InChIKeyRYGNIHFVYSHHJA-UHFFFAOYSA-O
XLogP1.98
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 24684527
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
2-(2,3-dimethylanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080862
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738
N-(2,3-dimethylphenyl)-2-[methyl-[(3R)-1-methylsulfonylpiperidin-3-yl]amino]acetamide
CID 97072442
N-(2,3-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26538419
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
CID 6212342
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
CID 4787075
N-(2,3-dimethylphenyl)-2-(3,3-dimethyl-5-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)acetamide
CID 46385696
N-(2,3-dimethylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 23603586
N-(3-chloro-2-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083596
N-tert-butyl-2-[ethyl-(5-piperidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide
CID 9113092

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide (CID 9195592) is N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide is Cc1cccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCCC3)c[nH+]2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide?
The InChIKey is RYGNIHFVYSHHJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O3S/c1-15-7-6-8-18(16(15)2)22-20(25)14-23(3)19-10-9-17(13-21-19)28(26,27)24-11-4-5-12-24/h6-10,13H,4-5,11-12,14H2,1-3H3,(H,22,25)/p+1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide?
N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide has a molecular weight of 403.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[methyl-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)amino]acetamide is sourced from PubChem (CID 9195592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).