6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride

C27H29ClN4O5S — CID 155115135

About 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride

6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 155115135) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride
• PubChem CID: 155115135
• Molecular Formula: C27H29ClN4O5S
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.15
• IUPAC Name: 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(C4(C(C)C)Oc5ccc(CN)cc5NC4=O)cn(C)c(=O)c32)cc1.Cl
• InChI: InChI=1S/C27H28N4O5S.ClH/c1-16(2)27(26(33)29-22-13-18(14-28)7-10-23(22)36-27)21-15-30(4)25(32)24-20(21)11-12-31(24)37(34,35)19-8-5-17(3)6-9-19;/h5-13,15-16H,14,28H2,1-4H3,(H,29,33);1H
• InChIKey: VFTZKJIXBQMLFO-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 125.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride?

The IUPAC name of 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride (CID 155115135) is 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride.

What is the SMILES notation for 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride?

The canonical SMILES for 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c(C4(C(C)C)Oc5ccc(CN)cc5NC4=O)cn(C)c(=O)c32)cc1.Cl.

What is the InChIKey of 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride?

The InChIKey is VFTZKJIXBQMLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S.ClH/c1-16(2)27(26(33)29-22-13-18(14-28)7-10-23(22)36-27)21-15-30(4)25(32)24-20(21)11-12-31(24)37(34,35)19-8-5-17(3)6-9-19;/h5-13,15-16H,14,28H2,1-4H3,(H,29,33);1H.

What are the key properties of 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride?

6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 557.07 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-propan-2-yl-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 155115135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).