N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide

C19H27FN2O5S — CID 54644142

IUPACN-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCC1
InChIInChI=1S/C19H27FN2O5S/c20-14-4-7-16(8-5-14)28(25,26)21-11-10-15-6-9-17(18(12-23)27-15)22-19(24)13-2-1-3-13/h4-5,7-8,13,15,17-18,21,23H,1-3,6,9-12H2,(H,22,24)/t15-,17-,18-/m1/s1
InChIKeyQZDCOKBVTFMTCF-KBAYOESNSA-N
MW414.50 g/mol
LogP1.32
Rot. Bonds8

About N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide

N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide (PubChem CID 54644142) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
PubChem CID54644142
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC NameN-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCC1
InChIInChI=1S/C19H27FN2O5S/c20-14-4-7-16(8-5-14)28(25,26)21-11-10-15-6-9-17(18(12-23)27-15)22-19(24)13-2-1-3-13/h4-5,7-8,13,15,17-18,21,23H,1-3,6,9-12H2,(H,22,24)/t15-,17-,18-/m1/s1
InChIKeyQZDCOKBVTFMTCF-KBAYOESNSA-N
XLogP1.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 54642593
N-[(2S,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54643298
1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644579
N-[2-[(2R,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide
CID 54645626
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide
CID 53382752
N-[(2R,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54644034
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54643749
1-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54644333
1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54643267
1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54643264
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641580
N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639931

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide (CID 54644142) is N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide is O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCC1.
What is the InChIKey of N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
The InChIKey is QZDCOKBVTFMTCF-KBAYOESNSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c20-14-4-7-16(8-5-14)28(25,26)21-11-10-15-6-9-17(18(12-23)27-15)22-19(24)13-2-1-3-13/h4-5,7-8,13,15,17-18,21,23H,1-3,6,9-12H2,(H,22,24)/t15-,17-,18-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide has a molecular weight of 414.50 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54644142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).