1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide

C21H21ClN2O4S — CID 67611612

IUPAC1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide
SMILESCn1c(CC(CO)(c2ccccc2)S(N)(=O)=O)ccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-24-18(11-12-19(24)20(26)15-7-9-17(22)10-8-15)13-21(14-25,29(23,27)28)16-5-3-2-4-6-16/h2-12,25H,13-14H2,1H3,(H2,23,27,28)
InChIKeyZORDJNNWEYEWBR-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.63
Rot. Bonds7

About 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide

1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide (PubChem CID 67611612) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide.

Molecular Properties

Compound Name1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide
PubChem CID67611612
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide
SMILESCn1c(CC(CO)(c2ccccc2)S(N)(=O)=O)ccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-24-18(11-12-19(24)20(26)15-7-9-17(22)10-8-15)13-21(14-25,29(23,27)28)16-5-3-2-4-6-16/h2-12,25H,13-14H2,1H3,(H2,23,27,28)
InChIKeyZORDJNNWEYEWBR-UHFFFAOYSA-N
XLogP2.63
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate
CID 67611362
1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide
CID 67611632
1-(5-benzoyl-1-methylpyrrol-2-yl)-1-phenylethanesulfonamide
CID 67611226
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803
2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide
CID 67611137
3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide
CID 67611432
2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid
CID 18424176
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide
CID 67611400
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide?
The IUPAC name of 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide (CID 67611612) is 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide.
What is the SMILES notation for 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide?
The canonical SMILES for 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide is Cn1c(CC(CO)(c2ccccc2)S(N)(=O)=O)ccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide?
The InChIKey is ZORDJNNWEYEWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-24-18(11-12-19(24)20(26)15-7-9-17(22)10-8-15)13-21(14-25,29(23,27)28)16-5-3-2-4-6-16/h2-12,25H,13-14H2,1H3,(H2,23,27,28).
What are the key properties of 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide?
1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide has a molecular weight of 432.93 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide is sourced from PubChem (CID 67611612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).