tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate

C18H21N5O4S — CID 58009926

IUPACtert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H21N5O4S/c1-12-5-7-13(8-6-12)28(25,26)23-10-9-14-16(23)19-11-15(20-14)21-22-17(24)27-18(2,3)4/h5-11H,1-4H3,(H,20,21)(H,22,24)
InChIKeyNGRCJHBGOJOUNW-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.83
Rot. Bonds4

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

tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate (PubChem CID 58009926) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
PubChem CID58009926
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Nametert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H21N5O4S/c1-12-5-7-13(8-6-12)28(25,26)23-10-9-14-16(23)19-11-15(20-14)21-22-17(24)27-18(2,3)4/h5-11H,1-4H3,(H,20,21)(H,22,24)
InChIKeyNGRCJHBGOJOUNW-UHFFFAOYSA-N
XLogP2.83
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 123820039
7-methyl-N'-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbohydrazide
CID 89440706
tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 161450966
N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide
CID 118481206
[2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid
CID 67999519
cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one
CID 89440560
tert-butyl N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 158454667
[2,2-dimethyl-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propyl]carbamic acid
CID 67216596
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
CID 162025946
N-[(1S,3R,4S)-3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]cyclopropanesulfonamide
CID 69012439
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate (CID 58009926) is tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate?
The InChIKey is NGRCJHBGOJOUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-12-5-7-13(8-6-12)28(25,26)23-10-9-14-16(23)19-11-15(20-14)21-22-17(24)27-18(2,3)4/h5-11H,1-4H3,(H,20,21)(H,22,24).
What are the key properties of tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate?
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate has a molecular weight of 403.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate is sourced from PubChem (CID 58009926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).