2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine

C31H37N5O2S — CID 98046921

IUPAC2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(Nc4ccccc4C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H37N5O2S/c1-4-5-11-25-15-17-26(18-16-25)39(37,38)36-21-19-35(20-22-36)24(3)30-33-29-14-9-7-12-27(29)31(34-30)32-28-13-8-6-10-23(28)2/h6-10,12-18,24H,4-5,11,19-22H2,1-3H3,(H,32,33,34)/t24-/m0/s1
InChIKeyDDNFGWXNRRQUNU-DEOSSOPVSA-N
MW543.74 g/mol
LogP6.09
Rot. Bonds9

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

2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine (PubChem CID 98046921) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine
PubChem CID98046921
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC Name2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(Nc4ccccc4C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H37N5O2S/c1-4-5-11-25-15-17-26(18-16-25)39(37,38)36-21-19-35(20-22-36)24(3)30-33-29-14-9-7-12-27(29)31(34-30)32-28-13-8-6-10-23(28)2/h6-10,12-18,24H,4-5,11,19-22H2,1-3H3,(H,32,33,34)/t24-/m0/s1
InChIKeyDDNFGWXNRRQUNU-DEOSSOPVSA-N
XLogP6.09
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046905
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
CID 98046839
N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632164
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046692
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 23632209
2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 98046788
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine?
The IUPAC name of 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine (CID 98046921) is 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine?
The canonical SMILES for 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine is CCCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(Nc4ccccc4C)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine?
The InChIKey is DDNFGWXNRRQUNU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-4-5-11-25-15-17-26(18-16-25)39(37,38)36-21-19-35(20-22-36)24(3)30-33-29-14-9-7-12-27(29)31(34-30)32-28-13-8-6-10-23(28)2/h6-10,12-18,24H,4-5,11,19-22H2,1-3H3,(H,32,33,34)/t24-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine?
2-[(1S)-1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine has a molecular weight of 543.74 g/mol, XLogP of 6.09, 9 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-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 98046921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).