2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide

C21H27ClN4O4S — CID 53079135

IUPAC2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O4S/c1-15-7-8-18(17(22)11-15)24-20(27)14-25(2)31(29,30)16-12-19(23-13-16)21(28)26-9-5-3-4-6-10-26/h7-8,11-13,23H,3-6,9-10,14H2,1-2H3,(H,24,27)
InChIKeyUMMQCFNNHYNEHY-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.25
Rot. Bonds6

About 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide

2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 53079135) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID53079135
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O4S/c1-15-7-8-18(17(22)11-15)24-20(27)14-25(2)31(29,30)16-12-19(23-13-16)21(28)26-9-5-3-4-6-10-26/h7-8,11-13,23H,3-6,9-10,14H2,1-2H3,(H,24,27)
InChIKeyUMMQCFNNHYNEHY-UHFFFAOYSA-N
XLogP3.25
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-bromophenyl)acetamide
CID 53079146
2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]-N-(2-methylphenyl)acetamide
CID 53079108
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 20934200
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-methyl-N-[1-(4-methylphenyl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 47065076
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,4-dichlorophenyl)acetamide
CID 1330087
N-(4-bromo-2-methylphenyl)-2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetamide
CID 32676028

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide (CID 53079135) is 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)c(Cl)c1.
What is the InChIKey of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is UMMQCFNNHYNEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-15-7-8-18(17(22)11-15)24-20(27)14-25(2)31(29,30)16-12-19(23-13-16)21(28)26-9-5-3-4-6-10-26/h7-8,11-13,23H,3-6,9-10,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide?
2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 466.99 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 53079135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).