4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine

C18H12BrN5O4S — CID 118737091

IUPAC4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(Br)cc23)n1
InChIInChI=1S/C18H12BrN5O4S/c19-11-1-6-17-14(9-11)15(16-7-8-21-18(20)22-16)10-23(17)29(27,28)13-4-2-12(3-5-13)24(25)26/h1-10H,(H2,20,21,22)
InChIKeyBOICVZXPKFZLJP-UHFFFAOYSA-N
MW474.30 g/mol
LogP3.59
Rot. Bonds4

About 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine

4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737091) has the molecular formula C18H12BrN5O4S and a molecular weight of 474.30 g/mol. Its IUPAC name is 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737091
Molecular FormulaC18H12BrN5O4S
Molecular Weight474.30 g/mol
Exact Mass472.98
IUPAC Name4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(Br)cc23)n1
InChIInChI=1S/C18H12BrN5O4S/c19-11-1-6-17-14(9-11)15(16-7-8-21-18(20)22-16)10-23(17)29(27,28)13-4-2-12(3-5-13)24(25)26/h1-10H,(H2,20,21,22)
InChIKeyBOICVZXPKFZLJP-UHFFFAOYSA-N
XLogP3.59
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 76329341
4-[5-Bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737103
7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57393160
7-bromo-3-(1-propylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57401892
4-[5-Bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737085
4-[5-Bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737087
4-[3-(2-Aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile
CID 118737093
4-[5-Bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737095
4-[5-Bromo-1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737097
N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide
CID 118737107
4-amino-N-(4-indol-1-ylpyrimidin-2-yl)benzenesulfonamide
CID 156017628
N-(4,6-dimethylpyrimidin-2-yl)-4-[(1H-indol-3-ylmethylene)amino]benzene-sulfonamide
CID 3268184

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737091) is 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(Br)cc23)n1.
What is the InChIKey of 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is BOICVZXPKFZLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O4S/c19-11-1-6-17-14(9-11)15(16-7-8-21-18(20)22-16)10-23(17)29(27,28)13-4-2-12(3-5-13)24(25)26/h1-10H,(H2,20,21,22).
What are the key properties of 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 474.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).