N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide

C24H29N3O4S — CID 24755624

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1
InChIInChI=1S/C24H29N3O4S/c1-16-14-27(15-17(2)25-16)20-8-12-24(30-4)22(13-20)26-32(28,29)21-9-6-19(7-10-21)23-11-5-18(3)31-23/h5-13,16-17,25-26H,14-15H2,1-4H3/t16-,17+
InChIKeyCBXAVILHOBZVOY-CALCHBBNSA-N
MW455.58 g/mol
LogP4.25
Rot. Bonds6

About N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 24755624) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID24755624
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1
InChIInChI=1S/C24H29N3O4S/c1-16-14-27(15-17(2)25-16)20-8-12-24(30-4)22(13-20)26-32(28,29)21-9-6-19(7-10-21)23-11-5-18(3)31-23/h5-13,16-17,25-26H,14-15H2,1-4H3/t16-,17+
InChIKeyCBXAVILHOBZVOY-CALCHBBNSA-N
XLogP4.25
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 24755624) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is CBXAVILHOBZVOY-CALCHBBNSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-16-14-27(15-17(2)25-16)20-8-12-24(30-4)22(13-20)26-32(28,29)21-9-6-19(7-10-21)23-11-5-18(3)31-23/h5-13,16-17,25-26H,14-15H2,1-4H3/t16-,17+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 24755624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).