(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C23H31N3O3S — CID 9493876

IUPAC(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-19(23(27)25-12-6-2-3-7-13-25)24-14-16-26(17-15-24)30(28,29)22-11-10-20-8-4-5-9-21(20)18-22/h4-5,8-11,18-19H,2-3,6-7,12-17H2,1H3/t19-/m1/s1
InChIKeyIRIUYGKIDWGNPF-LJQANCHMSA-N
MW429.59 g/mol
LogP2.94
Rot. Bonds4

About (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one

(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 9493876) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID9493876
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-19(23(27)25-12-6-2-3-7-13-25)24-14-16-26(17-15-24)30(28,29)22-11-10-20-8-4-5-9-21(20)18-22/h4-5,8-11,18-19H,2-3,6-7,12-17H2,1H3/t19-/m1/s1
InChIKeyIRIUYGKIDWGNPF-LJQANCHMSA-N
XLogP2.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-propan-2-ylpropanamide
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1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
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(2R)-1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylpropan-1-one
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CID 119678251
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 9493876) is (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one is C[C@H](C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is IRIUYGKIDWGNPF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19(23(27)25-12-6-2-3-7-13-25)24-14-16-26(17-15-24)30(28,29)22-11-10-20-8-4-5-9-21(20)18-22/h4-5,8-11,18-19H,2-3,6-7,12-17H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 429.59 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9493876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).