N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C26H35ClN4O5S — CID 162652332

About N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 162652332) has the molecular formula C26H35ClN4O5S and a molecular weight of 551.11 g/mol. Its IUPAC name is N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
• PubChem CID: 162652332
• Molecular Formula: C26H35ClN4O5S
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.20
• IUPAC Name: N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)CC1
• InChI: InChI=1S/C26H35ClN4O5S/c1-30-13-14-36-25-6-4-19(15-23(25)30)37(33,34)29-9-12-31-10-7-18(8-11-31)3-5-24(32)20-16-21(27)22(28)17-26(20)35-2/h4,6,15-18,29H,3,5,7-14,28H2,1-2H3
• InChIKey: GUQCSKQYSTXJIP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?

The IUPAC name of N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 162652332) is N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

What is the SMILES notation for N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?

The canonical SMILES for N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)CC1.

What is the InChIKey of N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?

The InChIKey is GUQCSKQYSTXJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O5S/c1-30-13-14-36-25-6-4-19(15-23(25)30)37(33,34)29-9-12-31-10-7-18(8-11-31)3-5-24(32)20-16-21(27)22(28)17-26(20)35-2/h4,6,15-18,29H,3,5,7-14,28H2,1-2H3.

What are the key properties of N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?

N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 551.11 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 162652332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).