(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C24H28Cl2N6O3S — CID 58808866

IUPAC(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C24H28Cl2N6O3S/c1-15(2)22(23(27)33)30-24-19-5-3-4-6-20(19)28-21(29-24)14-31-7-9-32(10-8-31)36(34,35)18-12-16(25)11-17(26)13-18/h3-6,11-13,15,22H,7-10,14H2,1-2H3,(H2,27,33)(H,28,29,30)/t22-/m0/s1
InChIKeyQRCRXBXUJCVUIJ-QFIPXVFZSA-N
MW551.50 g/mol
LogP3.36
Rot. Bonds8

About (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58808866) has the molecular formula C24H28Cl2N6O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58808866
Molecular FormulaC24H28Cl2N6O3S
Molecular Weight551.50 g/mol
Exact Mass550.13
IUPAC Name(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C24H28Cl2N6O3S/c1-15(2)22(23(27)33)30-24-19-5-3-4-6-20(19)28-21(29-24)14-31-7-9-32(10-8-31)36(34,35)18-12-16(25)11-17(26)13-18/h3-6,11-13,15,22H,7-10,14H2,1-2H3,(H2,27,33)(H,28,29,30)/t22-/m0/s1
InChIKeyQRCRXBXUJCVUIJ-QFIPXVFZSA-N
XLogP3.36
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-methyl-2-[[2-[[4-(3-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809159
(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58808852
(2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809203
(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide
CID 58808962
methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate
CID 58808990
(2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808911
(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809687
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
(2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809477
methyl (2S)-2-[[2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58808932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58808866) is (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is QRCRXBXUJCVUIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28Cl2N6O3S/c1-15(2)22(23(27)33)30-24-19-5-3-4-6-20(19)28-21(29-24)14-31-7-9-32(10-8-31)36(34,35)18-12-16(25)11-17(26)13-18/h3-6,11-13,15,22H,7-10,14H2,1-2H3,(H2,27,33)(H,28,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 551.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58808866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).