bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid

C31H46N10O7S3 — CID 160588187

IUPACbis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/2C15H21N5O2S.CH4O3S/c2*1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-4-3-5-20(7-6-19)23(16,21)22;1-5(2,3)4/h2*8-10H,3-7H2,1-2H3,(H2,16,21,22);1H3,(H,2,3,4)
InChIKeyBFEHJYHDPIQSNF-UHFFFAOYSA-N
MW766.97 g/mol
LogP1.43
Rot. Bonds4

About bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid

bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid (PubChem CID 160588187) has the molecular formula C31H46N10O7S3 and a molecular weight of 766.97 g/mol. Its IUPAC name is bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid.

Molecular Properties

Compound Namebis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid
PubChem CID160588187
Molecular FormulaC31H46N10O7S3
Molecular Weight766.97 g/mol
Exact Mass766.27
IUPAC Namebis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/2C15H21N5O2S.CH4O3S/c2*1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-4-3-5-20(7-6-19)23(16,21)22;1-5(2,3)4/h2*8-10H,3-7H2,1-2H3,(H2,16,21,22);1H3,(H,2,3,4)
InChIKeyBFEHJYHDPIQSNF-UHFFFAOYSA-N
XLogP1.43
TPSA239.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233341
N-[3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3234746
N-[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3235544
N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233392
N-[3-(4-piperazin-1-ylquinazolin-6-yl)phenyl]methanesulfonamide
CID 3234955
4-(4-Ethenylsulfonylpiperazin-1-yl)-6-phenylquinazoline
CID 164617942
N,N'-bis[7-(trifluoromethyl)quinazolin-4-yl]nonane-1,9-diamine;methanesulfonic acid
CID 21568193
N',N'-bis[7-(trifluoromethyl)quinazolin-4-yl]decane-1,10-diamine;methanesulfonic acid
CID 21568217
N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide
CID 89321104
4-(6,7-Dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide
CID 157186771
4-(6,7-Dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
CID 157467824
4-[4-(amino-methylidene-oxo-lambda6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium
CID 157479980

Frequently Asked Questions

What is the IUPAC name of bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid?
The IUPAC name of bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid (CID 160588187) is bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid.
What is the SMILES notation for bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid?
The canonical SMILES for bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid is CS(=O)(=O)O.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid?
The InChIKey is BFEHJYHDPIQSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21N5O2S.CH4O3S/c2*1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-4-3-5-20(7-6-19)23(16,21)22;1-5(2,3)4/h2*8-10H,3-7H2,1-2H3,(H2,16,21,22);1H3,(H,2,3,4).
What are the key properties of bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid?
bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid has a molecular weight of 766.97 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide);methanesulfonic acid is sourced from PubChem (CID 160588187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).