1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide

C21H21ClN2O4S — CID 67611857

IUPAC1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide
SMILESCOc1ccc(C(=O)c2ccc(CC(C)(c3ccccc3)S(N)(=O)=O)[nH]2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O4S/c1-21(29(23,26)27,14-6-4-3-5-7-14)13-15-8-11-19(24-15)20(25)17-10-9-16(28-2)12-18(17)22/h3-12,24H,13H2,1-2H3,(H2,23,26,27)
InChIKeySZBSTCBYYNMGFD-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.65
Rot. Bonds7

About 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide

1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide (PubChem CID 67611857) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide.

Molecular Properties

Compound Name1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide
PubChem CID67611857
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide
SMILESCOc1ccc(C(=O)c2ccc(CC(C)(c3ccccc3)S(N)(=O)=O)[nH]2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O4S/c1-21(29(23,26)27,14-6-4-3-5-7-14)13-15-8-11-19(24-15)20(25)17-10-9-16(28-2)12-18(17)22/h3-12,24H,13H2,1-2H3,(H2,23,26,27)
InChIKeySZBSTCBYYNMGFD-UHFFFAOYSA-N
XLogP3.65
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
The IUPAC name of 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide (CID 67611857) is 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide.
What is the SMILES notation for 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
The canonical SMILES for 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide is COc1ccc(C(=O)c2ccc(CC(C)(c3ccccc3)S(N)(=O)=O)[nH]2)c(Cl)c1.
What is the InChIKey of 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
The InChIKey is SZBSTCBYYNMGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-21(29(23,26)27,14-6-4-3-5-7-14)13-15-8-11-19(24-15)20(25)17-10-9-16(28-2)12-18(17)22/h3-12,24H,13H2,1-2H3,(H2,23,26,27).
What are the key properties of 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide has a molecular weight of 432.93 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4-methoxybenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide is sourced from PubChem (CID 67611857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).