4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine

C27H29N5O4S2 — CID 67564968

IUPAC4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
SMILESO=S1(=O)CCN(CCCNc2ccc3ncnc(Nc4ccc(S(=O)(=O)c5ccccc5)cc4)c3c2)CC1
InChIInChI=1S/C27H29N5O4S2/c33-37(34)17-15-32(16-18-37)14-4-13-28-22-9-12-26-25(19-22)27(30-20-29-26)31-21-7-10-24(11-8-21)38(35,36)23-5-2-1-3-6-23/h1-3,5-12,19-20,28H,4,13-18H2,(H,29,30,31)
InChIKeyOPDGDCCLNPZRNY-UHFFFAOYSA-N
MW551.69 g/mol
LogP3.74
Rot. Bonds9

About 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine

4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine (PubChem CID 67564968) has the molecular formula C27H29N5O4S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
PubChem CID67564968
Molecular FormulaC27H29N5O4S2
Molecular Weight551.69 g/mol
Exact Mass551.17
IUPAC Name4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
SMILESO=S1(=O)CCN(CCCNc2ccc3ncnc(Nc4ccc(S(=O)(=O)c5ccccc5)cc4)c3c2)CC1
InChIInChI=1S/C27H29N5O4S2/c33-37(34)17-15-32(16-18-37)14-4-13-28-22-9-12-26-25(19-22)27(30-20-29-26)31-21-7-10-24(11-8-21)38(35,36)23-5-2-1-3-6-23/h1-3,5-12,19-20,28H,4,13-18H2,(H,29,30,31)
InChIKeyOPDGDCCLNPZRNY-UHFFFAOYSA-N
XLogP3.74
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine
CID 67566020
4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
CID 67609255
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 67618217
N-[4-(benzenesulfonyl)phenyl]-6H-quinazolin-6-id-4-amine;rubidium(1+)
CID 89173906
N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine
CID 67565911
N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine
CID 67276824
6-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 132609713
2-[4-[3-[(6-bromoquinazolin-4-yl)amino]propyl]piperazin-1-yl]ethanol
CID 21002522
N-(4-ethylphenyl)-6-methylsulfonylquinazolin-4-amine
CID 119045563
N-[4-(benzenesulfonyl)phenyl]-6-[5-(1,3-dioxolan-2-yl)furan-2-yl]-7-methoxyquinazolin-4-amine
CID 54315991
[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate
CID 54466362
6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
CID 166972075

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine (CID 67564968) is 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine is O=S1(=O)CCN(CCCNc2ccc3ncnc(Nc4ccc(S(=O)(=O)c5ccccc5)cc4)c3c2)CC1.
What is the InChIKey of 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
The InChIKey is OPDGDCCLNPZRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S2/c33-37(34)17-15-32(16-18-37)14-4-13-28-22-9-12-26-25(19-22)27(30-20-29-26)31-21-7-10-24(11-8-21)38(35,36)23-5-2-1-3-6-23/h1-3,5-12,19-20,28H,4,13-18H2,(H,29,30,31).
What are the key properties of 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine has a molecular weight of 551.69 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine is sourced from PubChem (CID 67564968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).