2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide

C21H27N3O3S — CID 11902759

IUPAC2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCc1ccc(NC(=O)C[S@@](=O)CC(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-9-11-18(12-10-17)23-21(26)16-28(27)15-20(25)22-13-6-14-24(2)19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H,22,25)(H,23,26)/t28-/m0/s1
InChIKeyCUGHVOVCTMXYQI-NDEPHWFRSA-N
MW401.53 g/mol
LogP2.32
Rot. Bonds10

About 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide

2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 11902759) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

Compound Name2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide
PubChem CID11902759
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCc1ccc(NC(=O)C[S@@](=O)CC(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-9-11-18(12-10-17)23-21(26)16-28(27)15-20(25)22-13-6-14-24(2)19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H,22,25)(H,23,26)/t28-/m0/s1
InChIKeyCUGHVOVCTMXYQI-NDEPHWFRSA-N
XLogP2.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide?
The IUPAC name of 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 11902759) is 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide.
What is the SMILES notation for 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide?
The canonical SMILES for 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide is Cc1ccc(NC(=O)C[S@@](=O)CC(=O)NCCCN(C)c2ccccc2)cc1.
What is the InChIKey of 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide?
The InChIKey is CUGHVOVCTMXYQI-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-9-11-18(12-10-17)23-21(26)16-28(27)15-20(25)22-13-6-14-24(2)19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H,22,25)(H,23,26)/t28-/m0/s1.
What are the key properties of 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide?
2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]-N-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 11902759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).