CID 67966725

C16H17BNO5S — CID 67966725

IUPAC—
SMILESCC[B]Oc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17BNO5S/c1-2-17-23-14-8-10-15(11-9-14)24(20,21)18-16(19)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyNBOPMRLNHKEOEI-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.74
Rot. Bonds7

About CID 67966725

CID 67966725 (PubChem CID 67966725) has the molecular formula C16H17BNO5S and a molecular weight of 346.19 g/mol.

Molecular Properties

Compound NameCID 67966725
PubChem CID67966725
Molecular FormulaC16H17BNO5S
Molecular Weight346.19 g/mol
Exact Mass346.09
IUPAC Name—
SMILESCC[B]Oc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17BNO5S/c1-2-17-23-14-8-10-15(11-9-14)24(20,21)18-16(19)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyNBOPMRLNHKEOEI-UHFFFAOYSA-N
XLogP2.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952
triethyl(phenylmethoxycarbonylsulfamoyl)azanium
CID 11301482
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate
CID 69309320
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
benzyl N-[4-[methyl(phenyl)sulfamoyl]phenyl]carbamate
CID 4935758
methyl N-(benzenesulfonyl)carbamate
CID 676519
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252

Frequently Asked Questions

What is the IUPAC name of CID 67966725?
The IUPAC name of CID 67966725 (CID 67966725) is not available.
What is the SMILES notation for CID 67966725?
The canonical SMILES for CID 67966725 is CC[B]Oc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of CID 67966725?
The InChIKey is NBOPMRLNHKEOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BNO5S/c1-2-17-23-14-8-10-15(11-9-14)24(20,21)18-16(19)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,18,19).
What are the key properties of CID 67966725?
CID 67966725 has a molecular weight of 346.19 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67966725 is sourced from PubChem (CID 67966725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).