2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C20H32N4O4S — CID 55718882

IUPAC2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C20H32N4O4S/c1-16-6-7-17(2)18(14-16)29(27,28)21-9-8-19(25)24-11-5-10-23(12-13-24)15-20(26)22(3)4/h6-7,14,21H,5,8-13,15H2,1-4H3
InChIKeyXVRVZIRIKRXCHE-UHFFFAOYSA-N
MW424.57 g/mol
LogP0.59
Rot. Bonds7

About 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 55718882) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID55718882
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C20H32N4O4S/c1-16-6-7-17(2)18(14-16)29(27,28)21-9-8-19(25)24-11-5-10-23(12-13-24)15-20(26)22(3)4/h6-7,14,21H,5,8-13,15H2,1-4H3
InChIKeyXVRVZIRIKRXCHE-UHFFFAOYSA-N
XLogP0.59
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718768
N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55917647
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55588409
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 31607163
tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 55509878
N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55361498
2-methyl-5-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 55873372
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 79204679
2,5-dimethyl-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 31203636
3-[(2,5-dimethylphenyl)sulfonylamino]-N,N-diethylpropanamide
CID 30482009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 55718882) is 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCN(CC(=O)N(C)C)CC2)c1.
What is the InChIKey of 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is XVRVZIRIKRXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-16-6-7-17(2)18(14-16)29(27,28)21-9-8-19(25)24-11-5-10-23(12-13-24)15-20(26)22(3)4/h6-7,14,21H,5,8-13,15H2,1-4H3.
What are the key properties of 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 424.57 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 55718882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).