4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride

C13H14ClNO4S — CID 65367992

IUPAC4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESO=C(NC1CC1)C1CCOc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H14ClNO4S/c14-20(17,18)9-3-4-12-11(7-9)10(5-6-19-12)13(16)15-8-1-2-8/h3-4,7-8,10H,1-2,5-6H2,(H,15,16)
InChIKeyHKLOXFHZJQWVSE-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.76
Rot. Bonds3

About 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride

4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (PubChem CID 65367992) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.

Molecular Properties

Compound Name4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
PubChem CID65367992
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESO=C(NC1CC1)C1CCOc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H14ClNO4S/c14-20(17,18)9-3-4-12-11(7-9)10(5-6-19-12)13(16)15-8-1-2-8/h3-4,7-8,10H,1-2,5-6H2,(H,15,16)
InChIKeyHKLOXFHZJQWVSE-UHFFFAOYSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopentylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65367607
4-carbamoyl-3,4-dihydro-2H-chromene-6-sulfonyl chloride
CID 65367733
4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
CID 65368865
3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372959
3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65368604
3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65370642
3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372271
3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372967
ethyl 6-sulfamoyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 65379594
cyclobutyl 6-sulfamoyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 65382512
oxetan-3-yl 6-sulfamoyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 102608652
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The IUPAC name of 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (CID 65367992) is 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.
What is the SMILES notation for 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The canonical SMILES for 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is O=C(NC1CC1)C1CCOc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The InChIKey is HKLOXFHZJQWVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c14-20(17,18)9-3-4-12-11(7-9)10(5-6-19-12)13(16)15-8-1-2-8/h3-4,7-8,10H,1-2,5-6H2,(H,15,16).
What are the key properties of 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride has a molecular weight of 315.78 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is sourced from PubChem (CID 65367992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).