N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C27H32FN3O6S — CID 70090834

IUPACN-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N(C1CCCNCC1O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C27H32FN3O6S/c1-17(2)14-20(30-26(33)24-15-18-8-3-5-11-23(18)37-24)27(34)31(21-10-7-13-29-16-22(21)32)38(35,36)25-12-6-4-9-19(25)28/h3-6,8-9,11-12,15,17,20-22,29,32H,7,10,13-14,16H2,1-2H3,(H,30,33)/t20-,21?,22?/m0/s1
InChIKeyKWHGZYSPNQIDJE-HWELCPFYSA-N
MW545.63 g/mol
LogP3.05
Rot. Bonds8

About N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 70090834) has the molecular formula C27H32FN3O6S and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID70090834
Molecular FormulaC27H32FN3O6S
Molecular Weight545.63 g/mol
Exact Mass545.20
IUPAC NameN-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N(C1CCCNCC1O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C27H32FN3O6S/c1-17(2)14-20(30-26(33)24-15-18-8-3-5-11-23(18)37-24)27(34)31(21-10-7-13-29-16-22(21)32)38(35,36)25-12-6-4-9-19(25)28/h3-6,8-9,11-12,15,17,20-22,29,32H,7,10,13-14,16H2,1-2H3,(H,30,33)/t20-,21?,22?/m0/s1
InChIKeyKWHGZYSPNQIDJE-HWELCPFYSA-N
XLogP3.05
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 70090834) is N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N(C1CCCNCC1O)S(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is KWHGZYSPNQIDJE-HWELCPFYSA-N. The full InChI is InChI=1S/C27H32FN3O6S/c1-17(2)14-20(30-26(33)24-15-18-8-3-5-11-23(18)37-24)27(34)31(21-10-7-13-29-16-22(21)32)38(35,36)25-12-6-4-9-19(25)28/h3-6,8-9,11-12,15,17,20-22,29,32H,7,10,13-14,16H2,1-2H3,(H,30,33)/t20-,21?,22?/m0/s1.
What are the key properties of N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70090834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).