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

C23H27N3O4S — CID 11683663

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16-13-26(14-17(2)24-16)20-6-9-23(29-3)22(12-20)25-31(27,28)21-7-4-18(5-8-21)19-10-11-30-15-19/h4-12,15-17,24-25H,13-14H2,1-3H3/t16-,17+
InChIKeyLMPUAAZKJNXUSY-CALCHBBNSA-N
MW441.55 g/mol
LogP3.94
Rot. Bonds6

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide (PubChem CID 11683663) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide
PubChem CID11683663
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16-13-26(14-17(2)24-16)20-6-9-23(29-3)22(12-20)25-31(27,28)21-7-4-18(5-8-21)19-10-11-30-15-19/h4-12,15-17,24-25H,13-14H2,1-3H3/t16-,17+
InChIKeyLMPUAAZKJNXUSY-CALCHBBNSA-N
XLogP3.94
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.94
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-(furan-3-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide (CID 11683663) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide?
The InChIKey is LMPUAAZKJNXUSY-CALCHBBNSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16-13-26(14-17(2)24-16)20-6-9-23(29-3)22(12-20)25-31(27,28)21-7-4-18(5-8-21)19-10-11-30-15-19/h4-12,15-17,24-25H,13-14H2,1-3H3/t16-,17+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-3-yl)benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 3.94, 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-(furan-3-yl)benzenesulfonamide is sourced from PubChem (CID 11683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).