N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide

C24H34N4O3S — CID 3241036

IUPACN-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H34N4O3S/c1-19(2)20-5-11-23(12-6-20)32(30,31)28-17-15-27(16-18-28)14-13-24(29)25-21-7-9-22(10-8-21)26(3)4/h5-12,19H,13-18H2,1-4H3,(H,25,29)
InChIKeyKQDNHVGNLRRMDQ-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.21
Rot. Bonds8

About N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide

N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 3241036) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID3241036
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC NameN-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H34N4O3S/c1-19(2)20-5-11-23(12-6-20)32(30,31)28-17-15-27(16-18-28)14-13-24(29)25-21-7-9-22(10-8-21)26(3)4/h5-12,19H,13-18H2,1-4H3,(H,25,29)
InChIKeyKQDNHVGNLRRMDQ-UHFFFAOYSA-N
XLogP3.21
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide (CID 3241036) is N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide is CC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is KQDNHVGNLRRMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-19(2)20-5-11-23(12-6-20)32(30,31)28-17-15-27(16-18-28)14-13-24(29)25-21-7-9-22(10-8-21)26(3)4/h5-12,19H,13-18H2,1-4H3,(H,25,29).
What are the key properties of N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide?
N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 458.63 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 3241036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).