N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide

C20H31N3O4S — CID 55588409

IUPACN-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C20H31N3O4S/c1-15-6-7-17(16(2)14-15)28(26,27)21-9-8-18(24)22-10-12-23(13-11-22)19(25)20(3,4)5/h6-7,14,21H,8-13H2,1-5H3
InChIKeyITBSTSYVAJPTEY-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.69
Rot. Bonds5

About N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide

N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 55588409) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
PubChem CID55588409
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C20H31N3O4S/c1-15-6-7-17(16(2)14-15)28(26,27)21-9-8-18(24)22-10-12-23(13-11-22)19(25)20(3,4)5/h6-7,14,21H,8-13H2,1-5H3
InChIKeyITBSTSYVAJPTEY-UHFFFAOYSA-N
XLogP1.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[1-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperidin-4-yl]-2-methylbenzamide
CID 55694111
2-[(2S)-4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]morpholin-2-yl]acetic acid
CID 97324656
2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55513056
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(2-hydroxyethyl)propanamide
CID 78783386
2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718882
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903
N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55917647
2,5-dimethyl-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 31203636
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 78792146
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide (CID 55588409) is N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(C)c1.
What is the InChIKey of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is ITBSTSYVAJPTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-15-6-7-17(16(2)14-15)28(26,27)21-9-8-18(24)22-10-12-23(13-11-22)19(25)20(3,4)5/h6-7,14,21H,8-13H2,1-5H3.
What are the key properties of N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 409.55 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 55588409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).