tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C15H27N5O4S — CID 170622287

IUPACtert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN(C)S(=O)(=O)NCc1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H27N5O4S/c1-15(2,3)24-14(21)19-7-6-8-20-13(11-19)9-12(17-20)10-16-25(22,23)18(4)5/h9,16H,6-8,10-11H2,1-5H3
InChIKeyLZBSFPCPFOMYFB-UHFFFAOYSA-N
MW373.48 g/mol
LogP0.92
Rot. Bonds4

About tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 170622287) has the molecular formula C15H27N5O4S and a molecular weight of 373.48 g/mol. Its IUPAC name is tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID170622287
Molecular FormulaC15H27N5O4S
Molecular Weight373.48 g/mol
Exact Mass373.18
IUPAC Nametert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN(C)S(=O)(=O)NCc1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H27N5O4S/c1-15(2,3)24-14(21)19-7-6-8-20-13(11-19)9-12(17-20)10-16-25(22,23)18(4)5/h9,16H,6-8,10-11H2,1-5H3
InChIKeyLZBSFPCPFOMYFB-UHFFFAOYSA-N
XLogP0.92
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Related Compounds

3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
N,N-dimethyl-2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70729401
N,N-dimethyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70740006
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
N,N-dimethyl-2-[[(2-phenoxyacetyl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70759731
N,N-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70758361
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide
CID 70781221
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 170622287) is tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN(C)S(=O)(=O)NCc1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is LZBSFPCPFOMYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O4S/c1-15(2,3)24-14(21)19-7-6-8-20-13(11-19)9-12(17-20)10-16-25(22,23)18(4)5/h9,16H,6-8,10-11H2,1-5H3.
What are the key properties of tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 373.48 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 170622287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).