tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate

C22H25N5O6S — CID 45272502

IUPACtert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4ccccc4[N+](=O)[O-])c3c2)CC1
InChIInChI=1S/C22H25N5O6S/c1-22(2,3)33-21(28)25-12-10-24(11-13-25)16-14-19-17(23-15-16)8-9-26(19)34(31,32)20-7-5-4-6-18(20)27(29)30/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVIMRQMREQPFTPW-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 45272502) has the molecular formula C22H25N5O6S and a molecular weight of 487.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
PubChem CID45272502
Molecular FormulaC22H25N5O6S
Molecular Weight487.54 g/mol
Exact Mass487.15
IUPAC Nametert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4ccccc4[N+](=O)[O-])c3c2)CC1
InChIInChI=1S/C22H25N5O6S/c1-22(2,3)33-21(28)25-12-10-24(11-13-25)16-14-19-17(23-15-16)8-9-26(19)34(31,32)20-7-5-4-6-18(20)27(29)30/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVIMRQMREQPFTPW-UHFFFAOYSA-N
XLogP3.24
TPSA127.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
CID 160523979
methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
CID 52937322
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate
CID 90031353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate (CID 45272502) is tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4ccccc4[N+](=O)[O-])c3c2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?
The InChIKey is VIMRQMREQPFTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6S/c1-22(2,3)33-21(28)25-12-10-24(11-13-25)16-14-19-17(23-15-16)8-9-26(19)34(31,32)20-7-5-4-6-18(20)27(29)30/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 487.54 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45272502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).