N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide

C22H34FN5O5S — CID 70662384

IUPACN-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide
SMILESCOc1c(N2CCCCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H34FN5O5S/c1-15(2)26-8-10-27(11-9-26)22(30)17(14-24)25-34(31,32)19-13-16(23)12-18(21(19)33-3)28-7-5-4-6-20(28)29/h12-13,15,17,25H,4-11,14,24H2,1-3H3/t17-/m0/s1
InChIKeyFKVPVGWBDRBYJF-KRWDZBQOSA-N
MW499.61 g/mol
LogP0.51
Rot. Bonds8

About N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide

N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide (PubChem CID 70662384) has the molecular formula C22H34FN5O5S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide
PubChem CID70662384
Molecular FormulaC22H34FN5O5S
Molecular Weight499.61 g/mol
Exact Mass499.23
IUPAC NameN-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide
SMILESCOc1c(N2CCCCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H34FN5O5S/c1-15(2)26-8-10-27(11-9-26)22(30)17(14-24)25-34(31,32)19-13-16(23)12-18(21(19)33-3)28-7-5-4-6-20(28)29/h12-13,15,17,25H,4-11,14,24H2,1-3H3/t17-/m0/s1
InChIKeyFKVPVGWBDRBYJF-KRWDZBQOSA-N
XLogP0.51
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide (CID 70662384) is N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide is COc1c(N2CCCCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The InChIKey is FKVPVGWBDRBYJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H34FN5O5S/c1-15(2)26-8-10-27(11-9-26)22(30)17(14-24)25-34(31,32)19-13-16(23)12-18(21(19)33-3)28-7-5-4-6-20(28)29/h12-13,15,17,25H,4-11,14,24H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).