2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine

C30H29N5O2S — CID 41263344

IUPAC2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
SMILESC[C@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H29N5O2S/c1-22(23-9-3-2-4-10-23)31-29-27-13-7-8-14-28(27)32-30(33-29)34-17-19-35(20-18-34)38(36,37)26-16-15-24-11-5-6-12-25(24)21-26/h2-16,21-22H,17-20H2,1H3,(H,31,32,33)/t22-/m0/s1
InChIKeyHBBDJSRKEQVKKR-QFIPXVFZSA-N
MW523.66 g/mol
LogP5.47
Rot. Bonds6

About 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine

2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine (PubChem CID 41263344) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
PubChem CID41263344
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
SMILESC[C@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H29N5O2S/c1-22(23-9-3-2-4-10-23)31-29-27-13-7-8-14-28(27)32-30(33-29)34-17-19-35(20-18-34)38(36,37)26-16-15-24-11-5-6-12-25(24)21-26/h2-16,21-22H,17-20H2,1H3,(H,31,32,33)/t22-/m0/s1
InChIKeyHBBDJSRKEQVKKR-QFIPXVFZSA-N
XLogP5.47
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
The IUPAC name of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine (CID 41263344) is 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine.
What is the SMILES notation for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
The canonical SMILES for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine is C[C@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
The InChIKey is HBBDJSRKEQVKKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-22(23-9-3-2-4-10-23)31-29-27-13-7-8-14-28(27)32-30(33-29)34-17-19-35(20-18-34)38(36,37)26-16-15-24-11-5-6-12-25(24)21-26/h2-16,21-22H,17-20H2,1H3,(H,31,32,33)/t22-/m0/s1.
What are the key properties of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine has a molecular weight of 523.66 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine is sourced from PubChem (CID 41263344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).