N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide

C30H33N3O4S2 — CID 98442002

IUPACN-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(C)C)c(CN(C(=O)Cc3cccs3)[C@@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H33N3O4S2/c1-22(23-9-6-5-7-10-23)33(30(34)20-27-11-8-18-38-27)21-24-19-25(12-17-29(24)32(2)3)31-39(35,36)28-15-13-26(37-4)14-16-28/h5-19,22,31H,20-21H2,1-4H3/t22-/m0/s1
InChIKeyXALADJJMVCRIKB-QFIPXVFZSA-N
MW563.75 g/mol
LogP5.96
Rot. Bonds11

About N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide

N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide (PubChem CID 98442002) has the molecular formula C30H33N3O4S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide
PubChem CID98442002
Molecular FormulaC30H33N3O4S2
Molecular Weight563.75 g/mol
Exact Mass563.19
IUPAC NameN-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(C)C)c(CN(C(=O)Cc3cccs3)[C@@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H33N3O4S2/c1-22(23-9-6-5-7-10-23)33(30(34)20-27-11-8-18-38-27)21-24-19-25(12-17-29(24)32(2)3)31-39(35,36)28-15-13-26(37-4)14-16-28/h5-19,22,31H,20-21H2,1-4H3/t22-/m0/s1
InChIKeyXALADJJMVCRIKB-QFIPXVFZSA-N
XLogP5.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide
CID 93129099
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-benzyl-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-phenylacetamide
CID 3201947
2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
CID 24719176
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 39976465
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 42945980
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 1092869
N-(4-methoxyphenyl)-2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetamide
CID 3378615
N-cyclohexyl-2-(4-methoxyphenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3184904

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide (CID 98442002) is N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide is COc1ccc(S(=O)(=O)Nc2ccc(N(C)C)c(CN(C(=O)Cc3cccs3)[C@@H](C)c3ccccc3)c2)cc1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide?
The InChIKey is XALADJJMVCRIKB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33N3O4S2/c1-22(23-9-6-5-7-10-23)33(30(34)20-27-11-8-18-38-27)21-24-19-25(12-17-29(24)32(2)3)31-39(35,36)28-15-13-26(37-4)14-16-28/h5-19,22,31H,20-21H2,1-4H3/t22-/m0/s1.
What are the key properties of N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide?
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide has a molecular weight of 563.75 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 98442002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).