1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C23H37N3O3S — CID 162670648

IUPAC1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H37N3O3S/c1-19(22(27)25-13-7-5-6-8-14-25)24-15-17-26(18-16-24)30(28,29)21-11-9-20(10-12-21)23(2,3)4/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyZKTLYFAHFWXZAF-UHFFFAOYSA-N
MW435.63 g/mol
LogP3.08
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one

1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 162670648) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID162670648
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H37N3O3S/c1-19(22(27)25-13-7-5-6-8-14-25)24-15-17-26(18-16-24)30(28,29)21-11-9-20(10-12-21)23(2,3)4/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyZKTLYFAHFWXZAF-UHFFFAOYSA-N
XLogP3.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162652892
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162659273
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 46631714
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743851

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 162670648) is 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one is CC(C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is ZKTLYFAHFWXZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-19(22(27)25-13-7-5-6-8-14-25)24-15-17-26(18-16-24)30(28,29)21-11-9-20(10-12-21)23(2,3)4/h9-12,19H,5-8,13-18H2,1-4H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 435.63 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 162670648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).