N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide

C21H19N5O3S — CID 122608664

IUPACN-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)NCCO5)c3n2)c1
InChIInChI=1S/C21H19N5O3S/c1-30(27,28)26-15-4-2-3-14(9-15)18-12-24-21-20(25-18)16(11-23-21)13-5-6-19-17(10-13)22-7-8-29-19/h2-6,9-12,22,26H,7-8H2,1H3,(H,23,24)
InChIKeyPINNMNZKAXIQNU-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.47
Rot. Bonds4

About N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide

N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide (PubChem CID 122608664) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
PubChem CID122608664
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)NCCO5)c3n2)c1
InChIInChI=1S/C21H19N5O3S/c1-30(27,28)26-15-4-2-3-14(9-15)18-12-24-21-20(25-18)16(11-23-21)13-5-6-19-17(10-13)22-7-8-29-19/h2-6,9-12,22,26H,7-8H2,1H3,(H,23,24)
InChIKeyPINNMNZKAXIQNU-UHFFFAOYSA-N
XLogP3.47
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[7-(3-propan-2-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
CID 122608910
N-[3-[7-(3-methylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-1-sulfonamide
CID 122609020
N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide
CID 122608737
N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087266
N-methyl-N-[3-[7-(3-methylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
CID 122608983
N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 52947519
6-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817431
propan-2-yl N-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 159573820
N-benzyl-3-(2-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)aniline
CID 143234929
6-(2-phenyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82059333
4-[7-(2,3-dihydro-1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline
CID 70226003
5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline
CID 66763350

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide (CID 122608664) is N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)NCCO5)c3n2)c1.
What is the InChIKey of N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide?
The InChIKey is PINNMNZKAXIQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-30(27,28)26-15-4-2-3-14(9-15)18-12-24-21-20(25-18)16(11-23-21)13-5-6-19-17(10-13)22-7-8-29-19/h2-6,9-12,22,26H,7-8H2,1H3,(H,23,24).
What are the key properties of N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide?
N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 122608664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).