1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one

C19H23N3O4S — CID 165420390

IUPAC1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1cnn(C)c1S(=O)(=O)N1CCCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C19H23N3O4S/c1-14-13-20-21(2)18(14)27(24,25)22-10-5-8-19(9-11-22)12-16(23)15-6-3-4-7-17(15)26-19/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeyYIYMJEBJWWSIRM-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.31
Rot. Bonds2

About 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one

1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 165420390) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID165420390
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1cnn(C)c1S(=O)(=O)N1CCCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C19H23N3O4S/c1-14-13-20-21(2)18(14)27(24,25)22-10-5-8-19(9-11-22)12-16(23)15-6-3-4-7-17(15)26-19/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeyYIYMJEBJWWSIRM-UHFFFAOYSA-N
XLogP2.31
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
1'-(2,3,4,5,6-pentamethylphenyl)sulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586051
(2S)-1'-pyridin-3-ylsulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97355023
1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 165421473
N-(1,5-dimethylpyrazol-4-yl)-2-[(2R)-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl]acetamide
CID 124852050
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694401
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
1'-naphthalen-2-ylsulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586030

Frequently Asked Questions

What is the IUPAC name of 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one (CID 165420390) is 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one is Cc1cnn(C)c1S(=O)(=O)N1CCCC2(CC1)CC(=O)c1ccccc1O2.
What is the InChIKey of 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is YIYMJEBJWWSIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-14-13-20-21(2)18(14)27(24,25)22-10-5-8-19(9-11-22)12-16(23)15-6-3-4-7-17(15)26-19/h3-4,6-7,13H,5,8-12H2,1-2H3.
What are the key properties of 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one?
1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 389.48 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 165420390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).