2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine

C32H39N5O2S — CID 98046839

IUPAC2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
SMILESCc1cccc(C)c1Nc1nc([C@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc12
InChIInChI=1S/C32H39N5O2S/c1-22-10-9-11-23(2)29(22)34-31-27-12-7-8-13-28(27)33-30(35-31)24(3)36-18-20-37(21-19-36)40(38,39)26-16-14-25(15-17-26)32(4,5)6/h7-17,24H,18-21H2,1-6H3,(H,33,34,35)/t24-/m0/s1
InChIKeySHHFUKCTULKSPI-DEOSSOPVSA-N
MW557.76 g/mol
LogP6.36
Rot. Bonds6

About 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine

2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine (PubChem CID 98046839) has the molecular formula C32H39N5O2S and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
PubChem CID98046839
Molecular FormulaC32H39N5O2S
Molecular Weight557.76 g/mol
Exact Mass557.28
IUPAC Name2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
SMILESCc1cccc(C)c1Nc1nc([C@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc12
InChIInChI=1S/C32H39N5O2S/c1-22-10-9-11-23(2)29(22)34-31-27-12-7-8-13-28(27)33-30(35-31)24(3)36-18-20-37(21-19-36)40(38,39)26-16-14-25(15-17-26)32(4,5)6/h7-17,24H,18-21H2,1-6H3,(H,33,34,35)/t24-/m0/s1
InChIKeySHHFUKCTULKSPI-DEOSSOPVSA-N
XLogP6.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine with MolForge

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Related Compounds

N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632192
N-(4-methylphenyl)-2-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632121
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine
CID 98046921
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046692
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methylphenyl)quinazolin-4-amine
CID 23632156
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551
N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046740
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
N-(3-methoxyphenyl)-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753585

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine?
The IUPAC name of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine (CID 98046839) is 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine is Cc1cccc(C)c1Nc1nc([C@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine?
The InChIKey is SHHFUKCTULKSPI-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39N5O2S/c1-22-10-9-11-23(2)29(22)34-31-27-12-7-8-13-28(27)33-30(35-31)24(3)36-18-20-37(21-19-36)40(38,39)26-16-14-25(15-17-26)32(4,5)6/h7-17,24H,18-21H2,1-6H3,(H,33,34,35)/t24-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine?
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine has a molecular weight of 557.76 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine is sourced from PubChem (CID 98046839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).