N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide

C29H34N2O6S — CID 58896323

IUPACN-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H34N2O6S/c1-23(32)25-6-8-26(9-7-25)31(22-24-4-10-27(35-2)11-5-24)38(33,34)29-14-12-28(13-15-29)37-19-3-16-30-17-20-36-21-18-30/h4-15H,3,16-22H2,1-2H3
InChIKeyBVGFTSAFDRSWDH-UHFFFAOYSA-N
MW538.67 g/mol
LogP4.39
Rot. Bonds12

About N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide

N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide (PubChem CID 58896323) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
PubChem CID58896323
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC NameN-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H34N2O6S/c1-23(32)25-6-8-26(9-7-25)31(22-24-4-10-27(35-2)11-5-24)38(33,34)29-14-12-28(13-15-29)37-19-3-16-30-17-20-36-21-18-30/h4-15H,3,16-22H2,1-2H3
InChIKeyBVGFTSAFDRSWDH-UHFFFAOYSA-N
XLogP4.39
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid
CID 177380823
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345
4-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 3619541
N-(4-fluorophenyl)-4-methoxy-N-[[4-(morpholin-4-ylmethyl)thiophen-2-yl]methyl]benzenesulfonamide
CID 20934660
N-methyl-N-[4-(6-morpholin-4-ylhexoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446712
ethyl 2-amino-3-[4-(3-morpholin-4-ylpropoxy)phenyl]propanoate
CID 170886109
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 126479402
N-(4-ethoxyphenyl)-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 19576918
1-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]ethanone
CID 82165517
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 4130735

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
The IUPAC name of N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide (CID 58896323) is N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide is COc1ccc(CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
The InChIKey is BVGFTSAFDRSWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-23(32)25-6-8-26(9-7-25)31(22-24-4-10-27(35-2)11-5-24)38(33,34)29-14-12-28(13-15-29)37-19-3-16-30-17-20-36-21-18-30/h4-15H,3,16-22H2,1-2H3.
What are the key properties of N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide is sourced from PubChem (CID 58896323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).