1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one

C22H35ClN2O3S — CID 69225330

IUPAC1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C22H35ClN2O3S/c1-4-24(13-8-9-15-25-14-7-5-6-10-22(25)26)18(2)16-19-11-12-21(20(23)17-19)29(3,27)28/h11-12,17-18H,4-10,13-16H2,1-3H3
InChIKeyHYIQEZZZWHQRBR-UHFFFAOYSA-N
MW443.05 g/mol
LogP4.18
Rot. Bonds10

About 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one

1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one (PubChem CID 69225330) has the molecular formula C22H35ClN2O3S and a molecular weight of 443.05 g/mol. Its IUPAC name is 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one.

Molecular Properties

Compound Name1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one
PubChem CID69225330
Molecular FormulaC22H35ClN2O3S
Molecular Weight443.05 g/mol
Exact Mass442.21
IUPAC Name1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C22H35ClN2O3S/c1-4-24(13-8-9-15-25-14-7-5-6-10-22(25)26)18(2)16-19-11-12-21(20(23)17-19)29(3,27)28/h11-12,17-18H,4-10,13-16H2,1-3H3
InChIKeyHYIQEZZZWHQRBR-UHFFFAOYSA-N
XLogP4.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.05
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-{1-[3-(3-Chloro-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404692
1-[4-[Ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepan-2-one
CID 10112139
(3S)-N,N-dimethyl-1-{[4-(methylsulfonyl)phenyl]acetyl}azepan-3-amine
CID 70726403
1-[4-[Ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one
CID 21978583
1-[4-[Ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride
CID 172828487
3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
CID 10249774
4-(3-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10406319
3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 11726129
3-(3-chlorophenyl)-1-cyclopropyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 21943439
1-[4-[1-(4-Methylsulfonylphenyl)propan-2-yl-pentan-3-ylamino]butyl]azepan-2-one
CID 21978483
1-[4-[1-(4-Methylsulfonylphenyl)propan-2-yl-propan-2-ylamino]butyl]azepan-2-one
CID 21978542
1-[4-[Ethyl-[1-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one
CID 21978562

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one?
The IUPAC name of 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one (CID 69225330) is 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one.
What is the SMILES notation for 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one?
The canonical SMILES for 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one is CCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one?
The InChIKey is HYIQEZZZWHQRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN2O3S/c1-4-24(13-8-9-15-25-14-7-5-6-10-22(25)26)18(2)16-19-11-12-21(20(23)17-19)29(3,27)28/h11-12,17-18H,4-10,13-16H2,1-3H3.
What are the key properties of 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one?
1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one has a molecular weight of 443.05 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one is sourced from PubChem (CID 69225330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).