N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide

C26H26FN3O4S — CID 42925327

IUPACN-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(NC(C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26FN3O4S/c27-22-12-14-23(15-13-22)35(33,34)30-17-7-16-29(18-19-30)26(32)24(20-8-3-1-4-9-20)28-25(31)21-10-5-2-6-11-21/h1-6,8-15,24H,7,16-19H2,(H,28,31)
InChIKeyKDQLRZCTWOTSIW-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.22
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide

N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide (PubChem CID 42925327) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide
PubChem CID42925327
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC NameN-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(NC(C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26FN3O4S/c27-22-12-14-23(15-13-22)35(33,34)30-17-7-16-29(18-19-30)26(32)24(20-8-3-1-4-9-20)28-25(31)21-10-5-2-6-11-21/h1-6,8-15,24H,7,16-19H2,(H,28,31)
InChIKeyKDQLRZCTWOTSIW-UHFFFAOYSA-N
XLogP3.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide (CID 42925327) is N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide is O=C(NC(C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide?
The InChIKey is KDQLRZCTWOTSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c27-22-12-14-23(15-13-22)35(33,34)30-17-7-16-29(18-19-30)26(32)24(20-8-3-1-4-9-20)28-25(31)21-10-5-2-6-11-21/h1-6,8-15,24H,7,16-19H2,(H,28,31).
What are the key properties of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide?
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 42925327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).