propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate

C22H34N4O5S — CID 16599192

IUPACpropan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H34N4O5S/c1-18(2)31-22(28)19-7-9-20(10-8-19)23-21(27)17-24-13-15-26(16-14-24)32(29,30)25-11-5-3-4-6-12-25/h7-10,18H,3-6,11-17H2,1-2H3,(H,23,27)
InChIKeyWGFVRQHGBYVKCU-UHFFFAOYSA-N
MW466.60 g/mol
LogP1.93
Rot. Bonds7

About propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 16599192) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID16599192
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Namepropan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H34N4O5S/c1-18(2)31-22(28)19-7-9-20(10-8-19)23-21(27)17-24-13-15-26(16-14-24)32(29,30)25-11-5-3-4-6-12-25/h7-10,18H,3-6,11-17H2,1-2H3,(H,23,27)
InChIKeyWGFVRQHGBYVKCU-UHFFFAOYSA-N
XLogP1.93
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
propan-2-yl 4-[[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]amino]benzoate
CID 9259667
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16599033
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16599046
N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
CID 16599233
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
4-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 16599312
propan-2-yl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]benzoate
CID 7277193
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 7733570

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate (CID 16599192) is propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is WGFVRQHGBYVKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-18(2)31-22(28)19-7-9-20(10-8-19)23-21(27)17-24-13-15-26(16-14-24)32(29,30)25-11-5-3-4-6-12-25/h7-10,18H,3-6,11-17H2,1-2H3,(H,23,27).
What are the key properties of propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 466.60 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16599192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).