bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride

C32H38Cl2F2N10O4S2 — CID 162099466

IUPACbis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride
SMILESCl.Cl.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/2C16H18FN5O2S.2ClH/c2*1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24;;/h2*6-7,10-11,21H,3-5,8-9H2,2H3;2*1H
InChIKeyAKPRPSFHNLOPCG-UHFFFAOYSA-N
MW799.76 g/mol
LogP5.01
Rot. Bonds8

About bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride

bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride (PubChem CID 162099466) has the molecular formula C32H38Cl2F2N10O4S2 and a molecular weight of 799.76 g/mol. Its IUPAC name is bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride.

Molecular Properties

Compound Namebis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride
PubChem CID162099466
Molecular FormulaC32H38Cl2F2N10O4S2
Molecular Weight799.76 g/mol
Exact Mass798.19
IUPAC Namebis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride
SMILESCl.Cl.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/2C16H18FN5O2S.2ClH/c2*1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24;;/h2*6-7,10-11,21H,3-5,8-9H2,2H3;2*1H
InChIKeyAKPRPSFHNLOPCG-UHFFFAOYSA-N
XLogP5.01
TPSA159.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.76
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
CID 59606326
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide
CID 89321136
N-[[1-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
CID 117603018
N-[[1-(6-fluoroquinazolin-4-yl)piperidin-4-yl]methyl]methanesulfonamide
CID 126797158
N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide
CID 139577500
N-[[1-(6-fluoro-7-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 142582688
N-[[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 142582752
N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 142582773
N-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide
CID 142582787
N-[[1-(5-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 142582803

Frequently Asked Questions

What is the IUPAC name of bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride?
The IUPAC name of bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride (CID 162099466) is bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride.
What is the SMILES notation for bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride?
The canonical SMILES for bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride is Cl.Cl.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride?
The InChIKey is AKPRPSFHNLOPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18FN5O2S.2ClH/c2*1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24;;/h2*6-7,10-11,21H,3-5,8-9H2,2H3;2*1H.
What are the key properties of bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride?
bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride has a molecular weight of 799.76 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);dihydrochloride is sourced from PubChem (CID 162099466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).