N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

C22H28ClFN4O4S — CID 55906117

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCC1CN(C(CNS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C22H28ClFN4O4S/c1-15-14-28(9-10-32-15)20(21-17(23)5-4-6-18(21)24)13-26-33(30,31)16-11-19(25-12-16)22(29)27-7-2-3-8-27/h4-6,11-12,15,20,25-26H,2-3,7-10,13-14H2,1H3
InChIKeyVVJFDGIXUYAELD-UHFFFAOYSA-N
MW499.01 g/mol
LogP2.78
Rot. Bonds7

About N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (PubChem CID 55906117) has the molecular formula C22H28ClFN4O4S and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
PubChem CID55906117
Molecular FormulaC22H28ClFN4O4S
Molecular Weight499.01 g/mol
Exact Mass498.15
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCC1CN(C(CNS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C22H28ClFN4O4S/c1-15-14-28(9-10-32-15)20(21-17(23)5-4-6-18(21)24)13-26-33(30,31)16-11-19(25-12-16)22(29)27-7-2-3-8-27/h4-6,11-12,15,20,25-26H,2-3,7-10,13-14H2,1H3
InChIKeyVVJFDGIXUYAELD-UHFFFAOYSA-N
XLogP2.78
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16034620
2-{N-[(2-chlorophenyl)methyl]-2-(1,1,3-trioxo-1lambda,2-benzothiazol-2-yl)acetamido}-N-(oxolan-2-ylmethyl)-2-(pyridin-2-yl)acetamide
CID 3192400
1-(3-Chlorophenyl)-4-[4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carbonyl]piperazine
CID 16018606
N-[(4-Chlorophenyl)methyl]-1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16029229
N-(3-fluoro-4-methylphenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 17429903
N-[(2-Chlorophenyl)methyl]-1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22518959
N-(3-Chlorophenyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22519047
1-methyl-4-morpholin-4-ylsulfonyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 22519089
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519090
N-(4-chlorobenzyl)-1-methyl-4-morpholinosulfonyl-pyrrole-2-carboxamide
CID 22519130
N-{[4-(dimethylamino)phenyl]methyl}-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22519131
1-Methyl-N-[(3-methylphenyl)methyl]-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
CID 22576666

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (CID 55906117) is N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is CC1CN(C(CNS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c2c(F)cccc2Cl)CCO1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is VVJFDGIXUYAELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O4S/c1-15-14-28(9-10-32-15)20(21-17(23)5-4-6-18(21)24)13-26-33(30,31)16-11-19(25-12-16)22(29)27-7-2-3-8-27/h4-6,11-12,15,20,25-26H,2-3,7-10,13-14H2,1H3.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 499.01 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 55906117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).