4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C17H16Cl2N2O5S — CID 11575601

IUPAC4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C17H16Cl2N2O5S/c1-20(2)27(24,25)11-3-4-15-14(9-11)21(5-6-26-15)17(23)10-7-12(18)16(22)13(19)8-10/h3-4,7-9,22H,5-6H2,1-2H3
InChIKeyFBPJOQJOTFLRBQ-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.99
Rot. Bonds3

About 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 11575601) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID11575601
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C17H16Cl2N2O5S/c1-20(2)27(24,25)11-3-4-15-14(9-11)21(5-6-26-15)17(23)10-7-12(18)16(22)13(19)8-10/h3-4,7-9,22H,5-6H2,1-2H3
InChIKeyFBPJOQJOTFLRBQ-UHFFFAOYSA-N
XLogP2.99
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 11575601) is 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.
What is the InChIKey of 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is FBPJOQJOTFLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-20(2)27(24,25)11-3-4-15-14(9-11)21(5-6-26-15)17(23)10-7-12(18)16(22)13(19)8-10/h3-4,7-9,22H,5-6H2,1-2H3.
What are the key properties of 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 431.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-hydroxybenzoyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 11575601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).