N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C26H36N4O5S — CID 132621636

IUPACN-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H36N4O5S/c1-20(26(32)27-22-12-8-9-13-22)29(18-21-11-10-16-24(17-21)35-4)25(31)19-30(36(33,34)28(2)3)23-14-6-5-7-15-23/h5-7,10-11,14-17,20,22H,8-9,12-13,18-19H2,1-4H3,(H,27,32)
InChIKeyXKJVBMXGJBBGLF-UHFFFAOYSA-N
MW516.66 g/mol
LogP2.78
Rot. Bonds11

About N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132621636) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132621636
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC NameN-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H36N4O5S/c1-20(26(32)27-22-12-8-9-13-22)29(18-21-11-10-16-24(17-21)35-4)25(31)19-30(36(33,34)28(2)3)23-14-6-5-7-15-23/h5-7,10-11,14-17,20,22H,8-9,12-13,18-19H2,1-4H3,(H,27,32)
InChIKeyXKJVBMXGJBBGLF-UHFFFAOYSA-N
XLogP2.78
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125061382
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132623770
(2R)-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055507
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 100551668
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132621726
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132634407
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508003
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132619636
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634017
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517
(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125052432
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132621636) is N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is XKJVBMXGJBBGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-20(26(32)27-22-12-8-9-13-22)29(18-21-11-10-16-24(17-21)35-4)25(31)19-30(36(33,34)28(2)3)23-14-6-5-7-15-23/h5-7,10-11,14-17,20,22H,8-9,12-13,18-19H2,1-4H3,(H,27,32).
What are the key properties of N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 516.66 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132621636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).