4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide

C23H27ClF2N2O4S — CID 89495638

IUPAC4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide
SMILESC[C@@H](CO)NC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H27ClF2N2O4S/c1-15(14-29)27-23(30)16-6-7-17(21(26)12-16)13-28(22-5-3-2-4-20(22)25)33(31,32)19-10-8-18(24)9-11-19/h6-12,15,20,22,29H,2-5,13-14H2,1H3,(H,27,30)/t15-,20?,22?/m0/s1
InChIKeyVOHMYARJELKJBP-QGDMRXHLSA-N
MW501.00 g/mol
LogP4.06
Rot. Bonds8

About 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide

4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide (PubChem CID 89495638) has the molecular formula C23H27ClF2N2O4S and a molecular weight of 501.00 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide
PubChem CID89495638
Molecular FormulaC23H27ClF2N2O4S
Molecular Weight501.00 g/mol
Exact Mass500.13
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide
SMILESC[C@@H](CO)NC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H27ClF2N2O4S/c1-15(14-29)27-23(30)16-6-7-17(21(26)12-16)13-28(22-5-3-2-4-20(22)25)33(31,32)19-10-8-18(24)9-11-19/h6-12,15,20,22,29H,2-5,13-14H2,1H3,(H,27,30)/t15-,20?,22?/m0/s1
InChIKeyVOHMYARJELKJBP-QGDMRXHLSA-N
XLogP4.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide (CID 89495638) is 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide is C[C@@H](CO)NC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide?
The InChIKey is VOHMYARJELKJBP-QGDMRXHLSA-N. The full InChI is InChI=1S/C23H27ClF2N2O4S/c1-15(14-29)27-23(30)16-6-7-17(21(26)12-16)13-28(22-5-3-2-4-20(22)25)33(31,32)19-10-8-18(24)9-11-19/h6-12,15,20,22,29H,2-5,13-14H2,1H3,(H,27,30)/t15-,20?,22?/m0/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide?
4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide has a molecular weight of 501.00 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 89495638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).