1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea

C21H32ClN3O5S — CID 54640414

IUPAC1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO
InChIInChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19+,20-/m0/s1
InChIKeyDFLSSFAMCLDBJA-SXLOBPIMSA-N
MW474.02 g/mol
LogP2.55
Rot. Bonds8

About 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea

1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea (PubChem CID 54640414) has the molecular formula C21H32ClN3O5S and a molecular weight of 474.02 g/mol. Its IUPAC name is 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea
PubChem CID54640414
Molecular FormulaC21H32ClN3O5S
Molecular Weight474.02 g/mol
Exact Mass473.18
IUPAC Name1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO
InChIInChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19+,20-/m0/s1
InChIKeyDFLSSFAMCLDBJA-SXLOBPIMSA-N
XLogP2.55
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.02
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea (CID 54640414) is 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea is O=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO.
What is the InChIKey of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea?
The InChIKey is DFLSSFAMCLDBJA-SXLOBPIMSA-N. The full InChI is InChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19+,20-/m0/s1.
What are the key properties of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea?
1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea has a molecular weight of 474.02 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 54640414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).