2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C23H28FN3O3S — CID 41167076

IUPAC2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H28FN3O3S/c24-19-9-11-20(12-10-19)31(29,30)27-14-4-13-26(15-16-27)17-23(28)25-22-8-3-6-18-5-1-2-7-21(18)22/h1-2,5,7,9-12,22H,3-4,6,8,13-17H2,(H,25,28)/t22-/m1/s1
InChIKeyUNIMAFUPUCVDDN-JOCHJYFZSA-N
MW445.56 g/mol
LogP2.72
Rot. Bonds5

About 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 41167076) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID41167076
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H28FN3O3S/c24-19-9-11-20(12-10-19)31(29,30)27-14-4-13-26(15-16-27)17-23(28)25-22-8-3-6-18-5-1-2-7-21(18)22/h1-2,5,7,9-12,22H,3-4,6,8,13-17H2,(H,25,28)/t22-/m1/s1
InChIKeyUNIMAFUPUCVDDN-JOCHJYFZSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55364748
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid
CID 11948724
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 4831564
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16618239
2-(4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28552190
N-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 6470268
N'-(4-pyrrolidin-1-ylsulfonylphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxamide
CID 25414621
2-(1,4-diazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119905959
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51273599
2-(4-benzylpiperazin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2409448
2-(4-benzylpiperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4268448
N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 9450836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 41167076) is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is UNIMAFUPUCVDDN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c24-19-9-11-20(12-10-19)31(29,30)27-14-4-13-26(15-16-27)17-23(28)25-22-8-3-6-18-5-1-2-7-21(18)22/h1-2,5,7,9-12,22H,3-4,6,8,13-17H2,(H,25,28)/t22-/m1/s1.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 445.56 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 41167076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).