2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide

C21H28N4O4S — CID 53079108

IUPAC2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C21H28N4O4S/c1-15-8-10-25(11-9-15)21(27)19-12-17(13-22-19)30(28,29)24(3)14-20(26)23-18-7-5-4-6-16(18)2/h4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyZWSHLSBWONCDLK-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.45
Rot. Bonds6

About 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide

2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide (PubChem CID 53079108) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide
PubChem CID53079108
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C21H28N4O4S/c1-15-8-10-25(11-9-15)21(27)19-12-17(13-22-19)30(28,29)24(3)14-20(26)23-18-7-5-4-6-16(18)2/h4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyZWSHLSBWONCDLK-UHFFFAOYSA-N
XLogP2.45
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079098
N-cyclohexyl-2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079100
N-(4-methylphenyl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 35327351
N-(3-methylphenyl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079075
2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 53079135
2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide
CID 53079146
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 20934200
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-(2-methylphenyl)acetamide
CID 16583536
N-(2-methylphenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
CID 109007147
ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
CID 113152680
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 55988627

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide (CID 53079108) is 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide?
The InChIKey is ZWSHLSBWONCDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-15-8-10-25(11-9-15)21(27)19-12-17(13-22-19)30(28,29)24(3)14-20(26)23-18-7-5-4-6-16(18)2/h4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,23,26).
What are the key properties of 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide?
2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide has a molecular weight of 432.55 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 53079108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).