7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine

C24H20Br2ClN5O2S — CID 21314881

IUPAC7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine
SMILESO=S(=O)(c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)N1CCN(c2ncc(Br)cc2Br)CC1
InChIInChI=1S/C24H20Br2ClN5O2S/c25-16-13-21(26)24(29-15-16)31-9-11-32(12-10-31)35(33,34)19-4-2-18(3-5-19)30-22-7-8-28-23-14-17(27)1-6-20(22)23/h1-8,13-15H,9-12H2,(H,28,30)
InChIKeyOPPZGTORSJFLDH-UHFFFAOYSA-N
MW637.79 g/mol
LogP6.06
Rot. Bonds5

About 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine

7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine (PubChem CID 21314881) has the molecular formula C24H20Br2ClN5O2S and a molecular weight of 637.79 g/mol. Its IUPAC name is 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine
PubChem CID21314881
Molecular FormulaC24H20Br2ClN5O2S
Molecular Weight637.79 g/mol
Exact Mass634.94
IUPAC Name7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine
SMILESO=S(=O)(c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)N1CCN(c2ncc(Br)cc2Br)CC1
InChIInChI=1S/C24H20Br2ClN5O2S/c25-16-13-21(26)24(29-15-16)31-9-11-32(12-10-31)35(33,34)19-4-2-18(3-5-19)30-22-7-8-28-23-14-17(27)1-6-20(22)23/h1-8,13-15H,9-12H2,(H,28,30)
InChIKeyOPPZGTORSJFLDH-UHFFFAOYSA-N
XLogP6.06
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine (CID 21314881) is 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine is O=S(=O)(c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)N1CCN(c2ncc(Br)cc2Br)CC1.
What is the InChIKey of 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine?
The InChIKey is OPPZGTORSJFLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2ClN5O2S/c25-16-13-21(26)24(29-15-16)31-9-11-32(12-10-31)35(33,34)19-4-2-18(3-5-19)30-22-7-8-28-23-14-17(27)1-6-20(22)23/h1-8,13-15H,9-12H2,(H,28,30).
What are the key properties of 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine?
7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine has a molecular weight of 637.79 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]quinolin-4-amine is sourced from PubChem (CID 21314881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).