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

C20H19BrN2O3S — CID 67611126

IUPAC1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide
SMILESCC(Cc1ccc(C(=O)c2ccc(Br)cc2)[nH]1)(c1ccccc1)S(N)(=O)=O
InChIInChI=1S/C20H19BrN2O3S/c1-20(27(22,25)26,15-5-3-2-4-6-15)13-17-11-12-18(23-17)19(24)14-7-9-16(21)10-8-14/h2-12,23H,13H2,1H3,(H2,22,25,26)
InChIKeyHYGWDMAIIQYWDA-UHFFFAOYSA-N
MW447.35 g/mol
LogP3.75
Rot. Bonds6

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

1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide (PubChem CID 67611126) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide.

Molecular Properties

Compound Name1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide
PubChem CID67611126
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide
SMILESCC(Cc1ccc(C(=O)c2ccc(Br)cc2)[nH]1)(c1ccccc1)S(N)(=O)=O
InChIInChI=1S/C20H19BrN2O3S/c1-20(27(22,25)26,15-5-3-2-4-6-15)13-17-11-12-18(23-17)19(24)14-7-9-16(21)10-8-14/h2-12,23H,13H2,1H3,(H2,22,25,26)
InChIKeyHYGWDMAIIQYWDA-UHFFFAOYSA-N
XLogP3.75
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
The IUPAC name of 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide (CID 67611126) is 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide.
What is the SMILES notation for 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
The canonical SMILES for 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide is CC(Cc1ccc(C(=O)c2ccc(Br)cc2)[nH]1)(c1ccccc1)S(N)(=O)=O.
What is the InChIKey of 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
The InChIKey is HYGWDMAIIQYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-20(27(22,25)26,15-5-3-2-4-6-15)13-17-11-12-18(23-17)19(24)14-7-9-16(21)10-8-14/h2-12,23H,13H2,1H3,(H2,22,25,26).
What are the key properties of 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide?
1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide has a molecular weight of 447.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide is sourced from PubChem (CID 67611126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).