2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone

C20H22N2O5S — CID 32611725

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3ccccc32)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H22N2O5S/c1-26-18-9-8-15(14-19(18)28(24,25)21-10-4-5-11-21)20(23)22-12-13-27-17-7-3-2-6-16(17)22/h2-3,6-9,14H,4-5,10-13H2,1H3
InChIKeyCJXITBRLBFRKFZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.52
Rot. Bonds4

About 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone

2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 32611725) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID32611725
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3ccccc32)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H22N2O5S/c1-26-18-9-8-15(14-19(18)28(24,25)21-10-4-5-11-21)20(23)22-12-13-27-17-7-3-2-6-16(17)22/h2-3,6-9,14H,4-5,10-13H2,1H3
InChIKeyCJXITBRLBFRKFZ-UHFFFAOYSA-N
XLogP2.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone
CID 26290539
2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 112833918
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
CID 18378569
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3439338
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methanone
CID 18892270
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 100786390
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 32611725) is 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone is COc1ccc(C(=O)N2CCOc3ccccc32)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is CJXITBRLBFRKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-18-9-8-15(14-19(18)28(24,25)21-10-4-5-11-21)20(23)22-12-13-27-17-7-3-2-6-16(17)22/h2-3,6-9,14H,4-5,10-13H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 402.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 32611725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).