N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide

C20H31N3O3S — CID 11902749

IUPACN-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide
SMILESCCc1ccc(NC(=O)C[S@@](=O)CC(=O)NCCN2CCCCCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-2-17-7-9-18(10-8-17)22-20(25)16-27(26)15-19(24)21-11-14-23-12-5-3-4-6-13-23/h7-10H,2-6,11-16H2,1H3,(H,21,24)(H,22,25)/t27-/m0/s1
InChIKeyPRHBMROBMHPHLA-MHZLTWQESA-N
MW393.55 g/mol
LogP1.93
Rot. Bonds9

About N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide

N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide (PubChem CID 11902749) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide
PubChem CID11902749
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide
SMILESCCc1ccc(NC(=O)C[S@@](=O)CC(=O)NCCN2CCCCCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-2-17-7-9-18(10-8-17)22-20(25)16-27(26)15-19(24)21-11-14-23-12-5-3-4-6-13-23/h7-10H,2-6,11-16H2,1H3,(H,21,24)(H,22,25)/t27-/m0/s1
InChIKeyPRHBMROBMHPHLA-MHZLTWQESA-N
XLogP1.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22196973
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CID 43816687
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
3-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)propanamide
CID 109018341
ethane;N-(2-piperidin-1-ylethyl)propanamide
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CID 6469065
3-(4-ethylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 108739321
1-(4-ethylphenyl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 20964236
1-N-(4-ethylphenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133886
N-[4-[(2-methylpropylamino)methyl]phenyl]-3-piperidin-1-ylpropanamide
CID 123461510
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide (CID 11902749) is N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide is CCc1ccc(NC(=O)C[S@@](=O)CC(=O)NCCN2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide?
The InChIKey is PRHBMROBMHPHLA-MHZLTWQESA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-2-17-7-9-18(10-8-17)22-20(25)16-27(26)15-19(24)21-11-14-23-12-5-3-4-6-13-23/h7-10H,2-6,11-16H2,1H3,(H,21,24)(H,22,25)/t27-/m0/s1.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide?
N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-[(S)-[2-(4-ethylanilino)-2-oxoethyl]sulfinyl]acetamide is sourced from PubChem (CID 11902749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).