N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

C30H33FN4O4S — CID 58988124

IUPACN-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ncc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1
InChIInChI=1S/C30H33FN4O4S/c1-20-17-34(18-21(2)35(20)19-23-8-6-5-7-9-23)24-14-28(30(38-4)32-16-24)33-40(36,37)25-11-12-26(27(31)15-25)29-13-10-22(3)39-29/h5-16,20-21,33H,17-19H2,1-4H3/t20-,21+
InChIKeyFMMULTVUHXYGGP-OYRHEFFESA-N
MW564.68 g/mol
LogP5.70
Rot. Bonds8

About N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 58988124) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID58988124
Molecular FormulaC30H33FN4O4S
Molecular Weight564.68 g/mol
Exact Mass564.22
IUPAC NameN-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ncc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1
InChIInChI=1S/C30H33FN4O4S/c1-20-17-34(18-21(2)35(20)19-23-8-6-5-7-9-23)24-14-28(30(38-4)32-16-24)33-40(36,37)25-11-12-26(27(31)15-25)29-13-10-22(3)39-29/h5-16,20-21,33H,17-19H2,1-4H3/t20-,21+
InChIKeyFMMULTVUHXYGGP-OYRHEFFESA-N
XLogP5.70
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 58988124) is N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is COc1ncc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1.
What is the InChIKey of N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is FMMULTVUHXYGGP-OYRHEFFESA-N. The full InChI is InChI=1S/C30H33FN4O4S/c1-20-17-34(18-21(2)35(20)19-23-8-6-5-7-9-23)24-14-28(30(38-4)32-16-24)33-40(36,37)25-11-12-26(27(31)15-25)29-13-10-22(3)39-29/h5-16,20-21,33H,17-19H2,1-4H3/t20-,21+.
What are the key properties of N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide has a molecular weight of 564.68 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 58988124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).