3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide

C17H17ClN2O5S — CID 110404586

IUPAC3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2Oc3ccccc3N(C)C2=O)cc1Cl
InChIInChI=1S/C17H17ClN2O5S/c1-20-13-5-3-4-6-15(13)25-16(17(20)21)10-19-26(22,23)11-7-8-14(24-2)12(18)9-11/h3-9,16,19H,10H2,1-2H3
InChIKeyWATNIRCWAZFWFG-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.05
Rot. Bonds5

About 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide

3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide (PubChem CID 110404586) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide
PubChem CID110404586
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2Oc3ccccc3N(C)C2=O)cc1Cl
InChIInChI=1S/C17H17ClN2O5S/c1-20-13-5-3-4-6-15(13)25-16(17(20)21)10-19-26(22,23)11-7-8-14(24-2)12(18)9-11/h3-9,16,19H,10H2,1-2H3
InChIKeyWATNIRCWAZFWFG-UHFFFAOYSA-N
XLogP2.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

4-methoxy-2-methyl-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide
CID 110404573
2-methoxy-5-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]benzenesulfonamide
CID 110404885
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110404908
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
3-chloro-4-methoxy-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 37498470
3-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 90535862
3-chloro-4-methoxy-N-[2-(3-oxomorpholin-4-yl)ethyl]benzenesulfonamide
CID 110722675
3-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133250631
3-chloro-N-[2-(diethylamino)propyl]-4-methoxybenzenesulfonamide
CID 112502230
3-chloro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1254752

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide (CID 110404586) is 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2Oc3ccccc3N(C)C2=O)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide?
The InChIKey is WATNIRCWAZFWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-20-13-5-3-4-6-15(13)25-16(17(20)21)10-19-26(22,23)11-7-8-14(24-2)12(18)9-11/h3-9,16,19H,10H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide has a molecular weight of 396.85 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 110404586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).