2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine

C27H28ClN5O2S — CID 23632156

IUPAC2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
SMILESCc1cccc(Nc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1
InChIInChI=1S/C27H28ClN5O2S/c1-19-6-5-7-22(18-19)29-27-24-8-3-4-9-25(24)30-26(31-27)20(2)32-14-16-33(17-15-32)36(34,35)23-12-10-21(28)11-13-23/h3-13,18,20H,14-17H2,1-2H3,(H,29,30,31)
InChIKeyNLHNSKVKESGADV-UHFFFAOYSA-N
MW522.07 g/mol
LogP5.40
Rot. Bonds6

About 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine

2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine (PubChem CID 23632156) has the molecular formula C27H28ClN5O2S and a molecular weight of 522.07 g/mol. Its IUPAC name is 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
PubChem CID23632156
Molecular FormulaC27H28ClN5O2S
Molecular Weight522.07 g/mol
Exact Mass521.17
IUPAC Name2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
SMILESCc1cccc(Nc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1
InChIInChI=1S/C27H28ClN5O2S/c1-19-6-5-7-22(18-19)29-27-24-8-3-4-9-25(24)30-26(31-27)20(2)32-14-16-33(17-15-32)36(34,35)23-12-10-21(28)11-13-23/h3-13,18,20H,14-17H2,1-2H3,(H,29,30,31)
InChIKeyNLHNSKVKESGADV-UHFFFAOYSA-N
XLogP5.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753585
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046692
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 23632209
N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632121
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-cyclohexylquinazolin-4-amine
CID 23632158
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260
2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 98046788
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046905

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine?
The IUPAC name of 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine (CID 23632156) is 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine is Cc1cccc(Nc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1.
What is the InChIKey of 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine?
The InChIKey is NLHNSKVKESGADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2S/c1-19-6-5-7-22(18-19)29-27-24-8-3-4-9-25(24)30-26(31-27)20(2)32-14-16-33(17-15-32)36(34,35)23-12-10-21(28)11-13-23/h3-13,18,20H,14-17H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine?
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine has a molecular weight of 522.07 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 23632156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).