4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C18H19ClN2O5S — CID 20902840

IUPAC4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)O3)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-11-10-21(12(2)22)16-9-14(5-7-18(16)26-11)27(23,24)20-13-4-6-17(25-3)15(19)8-13/h4-9,11,20H,10H2,1-3H3
InChIKeyXMOTXSHKFJIPRH-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.28
Rot. Bonds4

About 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 20902840) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID20902840
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)O3)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-11-10-21(12(2)22)16-9-14(5-7-18(16)26-11)27(23,24)20-13-4-6-17(25-3)15(19)8-13/h4-9,11,20H,10H2,1-3H3
InChIKeyXMOTXSHKFJIPRH-UHFFFAOYSA-N
XLogP3.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 20902840) is 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)O3)cc1Cl.
What is the InChIKey of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is XMOTXSHKFJIPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-11-10-21(12(2)22)16-9-14(5-7-18(16)26-11)27(23,24)20-13-4-6-17(25-3)15(19)8-13/h4-9,11,20H,10H2,1-3H3.
What are the key properties of 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 410.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-chloro-4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 20902840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).