tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate

C18H23N5O4S — CID 70944299

IUPACtert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCc3nc(N(N)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H23N5O4S/c1-12-5-7-13(8-6-12)28(25,26)22-10-9-14-16(22)20-11-15(21-14)23(19)17(24)27-18(2,3)4/h5-8,11H,9-10,19H2,1-4H3
InChIKeyGDAFURCOGBYHCF-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate

tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 70944299) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID70944299
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Nametert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCc3nc(N(N)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H23N5O4S/c1-12-5-7-13(8-6-12)28(25,26)22-10-9-14-16(22)20-11-15(21-14)23(19)17(24)27-18(2,3)4/h5-8,11H,9-10,19H2,1-4H3
InChIKeyGDAFURCOGBYHCF-UHFFFAOYSA-N
XLogP2.15
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 70944299) is tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate is Cc1ccc(S(=O)(=O)N2CCc3nc(N(N)C(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is GDAFURCOGBYHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-12-5-7-13(8-6-12)28(25,26)22-10-9-14-16(22)20-11-15(21-14)23(19)17(24)27-18(2,3)4/h5-8,11H,9-10,19H2,1-4H3.
What are the key properties of tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 405.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 70944299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).