6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26ClN3O7S2 — CID 43905465

IUPAC6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H26ClN3O7S2/c1-32-19-9-7-16(35(30,31)25-10-4-3-5-11-25)13-17(19)24-22(27)21-14-26(34(2,28)29)18-12-15(23)6-8-20(18)33-21/h6-9,12-13,21H,3-5,10-11,14H2,1-2H3,(H,24,27)
InChIKeyLCMZBXGEEFLLKU-UHFFFAOYSA-N
MW544.05 g/mol
LogP2.69
Rot. Bonds6

About 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43905465) has the molecular formula C22H26ClN3O7S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43905465
Molecular FormulaC22H26ClN3O7S2
Molecular Weight544.05 g/mol
Exact Mass543.09
IUPAC Name6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H26ClN3O7S2/c1-32-19-9-7-16(35(30,31)25-10-4-3-5-11-25)13-17(19)24-22(27)21-14-26(34(2,28)29)18-12-15(23)6-8-20(18)33-21/h6-9,12-13,21H,3-5,10-11,14H2,1-2H3,(H,24,27)
InChIKeyLCMZBXGEEFLLKU-UHFFFAOYSA-N
XLogP2.69
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94015918
(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30380088
(2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99943706
(2R)-6-chloro-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99644706
4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096595
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071883
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43905465) is 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LCMZBXGEEFLLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O7S2/c1-32-19-9-7-16(35(30,31)25-10-4-3-5-11-25)13-17(19)24-22(27)21-14-26(34(2,28)29)18-12-15(23)6-8-20(18)33-21/h6-9,12-13,21H,3-5,10-11,14H2,1-2H3,(H,24,27).
What are the key properties of 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43905465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).