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

C22H21BrN4O2S — CID 118737085

IUPAC4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-22(2,3)14-4-7-16(8-5-14)30(28,29)27-13-18(19-10-11-25-21(24)26-19)17-12-15(23)6-9-20(17)27/h4-13H,1-3H3,(H2,24,25,26)
InChIKeyKKRONKCUGVKNEM-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.98
Rot. Bonds3

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

4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737085) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737085
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC Name4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-22(2,3)14-4-7-16(8-5-14)30(28,29)27-13-18(19-10-11-25-21(24)26-19)17-12-15(23)6-9-20(17)27/h4-13H,1-3H3,(H2,24,25,26)
InChIKeyKKRONKCUGVKNEM-UHFFFAOYSA-N
XLogP4.98
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 44527045
5-Bromo-3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 9983033
5-Bromo-1-(4-isopropylbenzenesulfonyl)-3-(4-ethylpiperazin-1-yl)-1h-indole
CID 23652861
5-Bromo-1-(4-isopropylbenzenesulfonyl)-3-(4-methylpiperazin-1-yl)-1h-indole
CID 53325160
1-(2-Bromophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469047
4-[5-Bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737103
2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 155521644
5-Bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
CID 403581
7-bromo-3-(1-isopentylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57391397
7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57393160
3-(5-bromo-1-butyl-indol-3-yl)-4H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
CID 57400084
7-bromo-3-(1-propylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57401892

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737085) is 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is CC(C)(C)c1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is KKRONKCUGVKNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-22(2,3)14-4-7-16(8-5-14)30(28,29)27-13-18(19-10-11-25-21(24)26-19)17-12-15(23)6-9-20(17)27/h4-13H,1-3H3,(H2,24,25,26).
What are the key properties of 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 485.41 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).