1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea

C22H25N3O6S — CID 166340557

IUPAC1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea
SMILESCS(=O)(=O)c1cccc(C(=O)NNC(=O)NC2CC3(CCOCC3)Oc3ccccc32)c1
InChIInChI=1S/C22H25N3O6S/c1-32(28,29)16-6-4-5-15(13-16)20(26)24-25-21(27)23-18-14-22(9-11-30-12-10-22)31-19-8-3-2-7-17(18)19/h2-8,13,18H,9-12,14H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeySPPLFQQXTCQZFS-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.11
Rot. Bonds3

About 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea

1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea (PubChem CID 166340557) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea.

Molecular Properties

Compound Name1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea
PubChem CID166340557
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea
SMILESCS(=O)(=O)c1cccc(C(=O)NNC(=O)NC2CC3(CCOCC3)Oc3ccccc32)c1
InChIInChI=1S/C22H25N3O6S/c1-32(28,29)16-6-4-5-15(13-16)20(26)24-25-21(27)23-18-14-22(9-11-30-12-10-22)31-19-8-3-2-7-17(18)19/h2-8,13,18H,9-12,14H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeySPPLFQQXTCQZFS-UHFFFAOYSA-N
XLogP2.11
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbenzamide;hydrochloride
CID 119815673
3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid
CID 166262470
3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133187817
3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64888224
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea
CID 166185052
N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylmethanesulfonamide
CID 71920585
N-bromo-3-methylsulfonylbenzamide
CID 174925666
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]urea
CID 97223623
N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylmethanesulfonamide
CID 56922318

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea?
The IUPAC name of 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea (CID 166340557) is 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea.
What is the SMILES notation for 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea?
The canonical SMILES for 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea is CS(=O)(=O)c1cccc(C(=O)NNC(=O)NC2CC3(CCOCC3)Oc3ccccc32)c1.
What is the InChIKey of 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea?
The InChIKey is SPPLFQQXTCQZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-32(28,29)16-6-4-5-15(13-16)20(26)24-25-21(27)23-18-14-22(9-11-30-12-10-22)31-19-8-3-2-7-17(18)19/h2-8,13,18H,9-12,14H2,1H3,(H,24,26)(H2,23,25,27).
What are the key properties of 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea?
1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea has a molecular weight of 459.52 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea is sourced from PubChem (CID 166340557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).