1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine

C26H37N4O3S- — CID 67013257

IUPAC1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine
SMILESCc1ccc(N(CCCCN2CCN(c3cccc(NC(=O)C(C)(C)C)c3)CC2)S(=O)[O-])cc1
InChIInChI=1S/C26H38N4O3S/c1-21-10-12-23(13-11-21)30(34(32)33)15-6-5-14-28-16-18-29(19-17-28)24-9-7-8-22(20-24)27-25(31)26(2,3)4/h7-13,20H,5-6,14-19H2,1-4H3,(H,27,31)(H,32,33)/p-1
InChIKeyJFGNCMIOLBXSCX-UHFFFAOYSA-M
MW485.67 g/mol
LogP4.18
Rot. Bonds9

About 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine

1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine (PubChem CID 67013257) has the molecular formula C26H37N4O3S- and a molecular weight of 485.67 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine
PubChem CID67013257
Molecular FormulaC26H37N4O3S-
Molecular Weight485.67 g/mol
Exact Mass485.26
IUPAC Name1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine
SMILESCc1ccc(N(CCCCN2CCN(c3cccc(NC(=O)C(C)(C)C)c3)CC2)S(=O)[O-])cc1
InChIInChI=1S/C26H38N4O3S/c1-21-10-12-23(13-11-21)30(34(32)33)15-6-5-14-28-16-18-29(19-17-28)24-9-7-8-22(20-24)27-25(31)26(2,3)4/h7-13,20H,5-6,14-19H2,1-4H3,(H,27,31)(H,32,33)/p-1
InChIKeyJFGNCMIOLBXSCX-UHFFFAOYSA-M
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[4-(dimethylamino)butyl]piperazin-1-yl]phenyl]acetamide
CID 142930531
formaldehyde;N-[3-[4-[4-(methylamino)butyl]piperazin-1-yl]phenyl]acetamide;1,4-xylene
CID 142930555
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308
ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene
CID 142972317
4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butanamide
CID 68546178
tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate
CID 34249305
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
2-hydroxy-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2,2-diphenylacetamide
CID 15458689
N-[3-[[2-(dimethylamino)acetyl]amino]phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 131897568
N-(3-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 18124601
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine?
The IUPAC name of 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine (CID 67013257) is 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine.
What is the SMILES notation for 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine?
The canonical SMILES for 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine is Cc1ccc(N(CCCCN2CCN(c3cccc(NC(=O)C(C)(C)C)c3)CC2)S(=O)[O-])cc1.
What is the InChIKey of 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine?
The InChIKey is JFGNCMIOLBXSCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38N4O3S/c1-21-10-12-23(13-11-21)30(34(32)33)15-6-5-14-28-16-18-29(19-17-28)24-9-7-8-22(20-24)27-25(31)26(2,3)4/h7-13,20H,5-6,14-19H2,1-4H3,(H,27,31)(H,32,33)/p-1.
What are the key properties of 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine?
1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine has a molecular weight of 485.67 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine is sourced from PubChem (CID 67013257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).