methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate

C16H21N5O4S — CID 159465308

IUPACmethyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
SMILESCOC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C16H21N5O4S/c1-11-8-13-14(9-12(11)16(22)25-2)18-10-19-15(13)20-4-3-5-21(7-6-20)26(17,23)24/h8-10H,3-7H2,1-2H3,(H2,17,23,24)
InChIKeySTXRLCLKHUSZKO-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.44
Rot. Bonds3

About methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate

methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate (PubChem CID 159465308) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
PubChem CID159465308
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Namemethyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
SMILESCOC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C16H21N5O4S/c1-11-8-13-14(9-12(11)16(22)25-2)18-10-19-15(13)20-4-3-5-21(7-6-20)26(17,23)24/h8-10H,3-7H2,1-2H3,(H2,17,23,24)
InChIKeySTXRLCLKHUSZKO-UHFFFAOYSA-N
XLogP0.44
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
CID 156824066
methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride
CID 156824065
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894
6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinazoline
CID 159739862
6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
CID 166712968
4-(6,7-dimethoxyquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
CID 156824086
2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 160817800
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?
The IUPAC name of methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate (CID 159465308) is methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate is COC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?
The InChIKey is STXRLCLKHUSZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-11-8-13-14(9-12(11)16(22)25-2)18-10-19-15(13)20-4-3-5-21(7-6-20)26(17,23)24/h8-10H,3-7H2,1-2H3,(H2,17,23,24).
What are the key properties of methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?
methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate is sourced from PubChem (CID 159465308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).