2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile

C25H18BrN3O4S — CID 25220929

IUPAC2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2c(N)c(C#N)c(-c3ccccc3)c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrN3O4S/c1-33-19-11-13-20(14-12-19)34(31,32)29-23(24(30)17-7-9-18(26)10-8-17)22(21(15-27)25(29)28)16-5-3-2-4-6-16/h2-14H,28H2,1H3
InChIKeyKSJZHGCOXOHJTR-UHFFFAOYSA-N
MW536.41 g/mol
LogP4.85
Rot. Bonds6

About 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile

2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile (PubChem CID 25220929) has the molecular formula C25H18BrN3O4S and a molecular weight of 536.41 g/mol. Its IUPAC name is 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile
PubChem CID25220929
Molecular FormulaC25H18BrN3O4S
Molecular Weight536.41 g/mol
Exact Mass535.02
IUPAC Name2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2c(N)c(C#N)c(-c3ccccc3)c2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrN3O4S/c1-33-19-11-13-20(14-12-19)34(31,32)29-23(24(30)17-7-9-18(26)10-8-17)22(21(15-27)25(29)28)16-5-3-2-4-6-16/h2-14H,28H2,1H3
InChIKeyKSJZHGCOXOHJTR-UHFFFAOYSA-N
XLogP4.85
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile (CID 25220929) is 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile is COc1ccc(S(=O)(=O)n2c(N)c(C#N)c(-c3ccccc3)c2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile?
The InChIKey is KSJZHGCOXOHJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O4S/c1-33-19-11-13-20(14-12-19)34(31,32)29-23(24(30)17-7-9-18(26)10-8-17)22(21(15-27)25(29)28)16-5-3-2-4-6-16/h2-14H,28H2,1H3.
What are the key properties of 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile?
2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile has a molecular weight of 536.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 25220929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).