N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine

C20H24N4O3S — CID 44624863

IUPACN,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)OCCN3C)c2cccnc12
InChIInChI=1S/C20H24N4O3S/c1-22(2)10-8-15-14-24(18-5-4-9-21-20(15)18)28(25,26)16-6-7-17-19(13-16)27-12-11-23(17)3/h4-7,9,13-14H,8,10-12H2,1-3H3
InChIKeyFGUJKLNUDWTNPJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.21
Rot. Bonds5

About N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine

N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine (PubChem CID 44624863) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine
PubChem CID44624863
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)OCCN3C)c2cccnc12
InChIInChI=1S/C20H24N4O3S/c1-22(2)10-8-15-14-24(18-5-4-9-21-20(15)18)28(25,26)16-6-7-17-19(13-16)27-12-11-23(17)3/h4-7,9,13-14H,8,10-12H2,1-3H3
InChIKeyFGUJKLNUDWTNPJ-UHFFFAOYSA-N
XLogP2.21
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine (CID 44624863) is N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine is CN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)OCCN3C)c2cccnc12.
What is the InChIKey of N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine?
The InChIKey is FGUJKLNUDWTNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-22(2)10-8-15-14-24(18-5-4-9-21-20(15)18)28(25,26)16-6-7-17-19(13-16)27-12-11-23(17)3/h4-7,9,13-14H,8,10-12H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine?
N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine has a molecular weight of 400.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine is sourced from PubChem (CID 44624863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).