1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde

C23H37ClN2O3S — CID 174377610

IUPAC1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde
SMILESCCN(CCCCN1CCCCCC1C=O)C(C)Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C23H37ClN2O3S/c1-4-25(13-8-9-15-26-14-7-5-6-10-21(26)18-27)19(2)16-20-11-12-23(22(24)17-20)30(3,28)29/h11-12,17-19,21H,4-10,13-16H2,1-3H3
InChIKeyUVGYHVXUXRBWDK-UHFFFAOYSA-N
MW457.08 g/mol
LogP4.22
Rot. Bonds11

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

1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde (PubChem CID 174377610) has the molecular formula C23H37ClN2O3S and a molecular weight of 457.08 g/mol. Its IUPAC name is 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde
PubChem CID174377610
Molecular FormulaC23H37ClN2O3S
Molecular Weight457.08 g/mol
Exact Mass456.22
IUPAC Name1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde
SMILESCCN(CCCCN1CCCCCC1C=O)C(C)Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C23H37ClN2O3S/c1-4-25(13-8-9-15-26-14-7-5-6-10-21(26)18-27)19(2)16-20-11-12-23(22(24)17-20)30(3,28)29/h11-12,17-19,21H,4-10,13-16H2,1-3H3
InChIKeyUVGYHVXUXRBWDK-UHFFFAOYSA-N
XLogP4.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.08
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde
CID 174389312
1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one
CID 69225330
1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde
CID 174378805
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidine-2-carbaldehyde
CID 174389315
4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde
CID 174404521
1-hexylpiperidine-2-carbaldehyde
CID 62655866
1-heptylpiperidine-2-carbaldehyde
CID 62655864
N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
CID 141043385
1-[3-[2-oxoethyl(propyl)amino]propyl]piperidine-2-carbaldehyde
CID 155394978
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidin-2-one
CID 69221614
1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one
CID 69224792
1-[(4-methylphenyl)methyl]piperidine-2-carbaldehyde
CID 62655332

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde?
The IUPAC name of 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde (CID 174377610) is 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde.
What is the SMILES notation for 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde?
The canonical SMILES for 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde is CCN(CCCCN1CCCCCC1C=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]azepane-2-carbaldehyde?
The InChIKey is UVGYHVXUXRBWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN2O3S/c1-4-25(13-8-9-15-26-14-7-5-6-10-21(26)18-27)19(2)16-20-11-12-23(22(24)17-20)30(3,28)29/h11-12,17-19,21H,4-10,13-16H2,1-3H3.
What are the key properties of 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde?
1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde has a molecular weight of 457.08 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde is sourced from PubChem (CID 174377610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).