2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide

C26H28N4O4S — CID 42467413

IUPAC2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C26H28N4O4S/c1-33-20-14-15-24(23(17-20)34-2)35(31,32)28-18-25-29-22-13-7-6-12-21(22)26(30-25)27-16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17,28H,8,11,16,18H2,1-2H3,(H,27,29,30)
InChIKeyVTDARFPNAONQKD-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.17
Rot. Bonds11

About 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide

2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide (PubChem CID 42467413) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide
PubChem CID42467413
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C26H28N4O4S/c1-33-20-14-15-24(23(17-20)34-2)35(31,32)28-18-25-29-22-13-7-6-12-21(22)26(30-25)27-16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17,28H,8,11,16,18H2,1-2H3,(H,27,29,30)
InChIKeyVTDARFPNAONQKD-UHFFFAOYSA-N
XLogP4.17
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2,4-dimethoxybenzenesulfonamide
CID 17375991
2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 69221521
(2S)-2-methoxy-2-phenyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]acetamide
CID 26401749
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
2-benzyl-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 69221588
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 17375973
2-N,4-N-bis(3-phenylpropyl)quinazoline-2,4-diamine
CID 23196584
3-[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methylamino]propan-1-ol
CID 68519751
2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
CID 42343690
N-benzyl-2-methoxy-4-methylbenzenesulfonamide
CID 801458
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004071
N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-pyridin-2-ylacetamide
CID 42274485

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide (CID 42467413) is 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide?
The InChIKey is VTDARFPNAONQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-33-20-14-15-24(23(17-20)34-2)35(31,32)28-18-25-29-22-13-7-6-12-21(22)26(30-25)27-16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17,28H,8,11,16,18H2,1-2H3,(H,27,29,30).
What are the key properties of 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide?
2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide has a molecular weight of 492.60 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 42467413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).