3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine

C22H22N4O3S — CID 2999958

IUPAC3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C22H22N4O3S/c1-14-6-8-16(9-7-14)30(27,28)20-19-22(25-18-5-3-2-4-17(18)24-19)26(21(20)23)12-15-10-11-29-13-15/h2-9,15H,10-13,23H2,1H3
InChIKeyPATLRCDVWWHKOB-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.34
Rot. Bonds4

About 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine

3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2999958) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2999958
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C22H22N4O3S/c1-14-6-8-16(9-7-14)30(27,28)20-19-22(25-18-5-3-2-4-17(18)24-19)26(21(20)23)12-15-10-11-29-13-15/h2-9,15H,10-13,23H2,1H3
InChIKeyPATLRCDVWWHKOB-UHFFFAOYSA-N
XLogP3.34
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine (CID 2999958) is 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine is Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is PATLRCDVWWHKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-6-8-16(9-7-14)30(27,28)20-19-22(25-18-5-3-2-4-17(18)24-19)26(21(20)23)12-15-10-11-29-13-15/h2-9,15H,10-13,23H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine?
3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 422.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-(oxolan-3-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2999958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).