1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C27H30FN3O5S — CID 23647395

IUPAC1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1
InChIKeyBDWVOWRQSIGIGX-KOSHJBKYSA-N
MW527.62 g/mol
LogP3.05
Rot. Bonds10

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 23647395) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID23647395
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1
InChIKeyBDWVOWRQSIGIGX-KOSHJBKYSA-N
XLogP3.05
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 23647395) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is BDWVOWRQSIGIGX-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23647395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).