[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone

C19H20N2O4S — CID 53280659

IUPAC[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)N1CCCC1
InChIInChI=1S/C19H20N2O4S/c22-19(20-12-6-7-13-20)18-14-21(16-10-4-5-11-17(16)25-18)26(23,24)15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2
InChIKeyLOJRRNLSELTGJB-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.27
Rot. Bonds3

About [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone

[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53280659) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID53280659
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)N1CCCC1
InChIInChI=1S/C19H20N2O4S/c22-19(20-12-6-7-13-20)18-14-21(16-10-4-5-11-17(16)25-18)26(23,24)15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2
InChIKeyLOJRRNLSELTGJB-UHFFFAOYSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842
[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 47013223
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
[(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 100858174
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
4-(benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096510
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 41077395
(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43924387

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone (CID 53280659) is [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone is O=C(C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)N1CCCC1.
What is the InChIKey of [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LOJRRNLSELTGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-19(20-12-6-7-13-20)18-14-21(16-10-4-5-11-17(16)25-18)26(23,24)15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2.
What are the key properties of [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone?
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 372.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53280659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).