[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone

C23H17BrN2O3S — CID 52912318

IUPAC[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Br)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17BrN2O3S/c24-17-13-11-15(12-14-17)19-20(21(27)16-7-3-1-4-8-16)26-23(25)22(19)30(28,29)18-9-5-2-6-10-18/h1-14,26H,25H2
InChIKeyOZKKFONQHPWTPD-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.09
Rot. Bonds5

About [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone

[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone (PubChem CID 52912318) has the molecular formula C23H17BrN2O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone
PubChem CID52912318
Molecular FormulaC23H17BrN2O3S
Molecular Weight481.37 g/mol
Exact Mass480.01
IUPAC Name[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Br)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17BrN2O3S/c24-17-13-11-15(12-14-17)19-20(21(27)16-7-3-1-4-8-16)26-23(25)22(19)30(28,29)18-9-5-2-6-10-18/h1-14,26H,25H2
InChIKeyOZKKFONQHPWTPD-UHFFFAOYSA-N
XLogP5.09
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone?
The IUPAC name of [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone (CID 52912318) is [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone?
The canonical SMILES for [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone is Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Br)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone?
The InChIKey is OZKKFONQHPWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3S/c24-17-13-11-15(12-14-17)19-20(21(27)16-7-3-1-4-8-16)26-23(25)22(19)30(28,29)18-9-5-2-6-10-18/h1-14,26H,25H2.
What are the key properties of [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone?
[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone has a molecular weight of 481.37 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone is sourced from PubChem (CID 52912318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).