N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H27ClFN5O4S — CID 70662154

IUPACN-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C20H27ClFN5O4S/c21-19-16(27-5-1-2-18(27)28)10-13(22)11-17(19)32(30,31)24-15(12-23)20(29)26-8-6-25(7-9-26)14-3-4-14/h10-11,14-15,24H,1-9,12,23H2/t15-/m0/s1
InChIKeySVJNISYMPPSBBL-HNNXBMFYSA-N
MW487.99 g/mol
LogP0.52
Rot. Bonds7

About N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 70662154) has the molecular formula C20H27ClFN5O4S and a molecular weight of 487.99 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID70662154
Molecular FormulaC20H27ClFN5O4S
Molecular Weight487.99 g/mol
Exact Mass487.15
IUPAC NameN-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C20H27ClFN5O4S/c21-19-16(27-5-1-2-18(27)28)10-13(22)11-17(19)32(30,31)24-15(12-23)20(29)26-8-6-25(7-9-26)14-3-4-14/h10-11,14-15,24H,1-9,12,23H2/t15-/m0/s1
InChIKeySVJNISYMPPSBBL-HNNXBMFYSA-N
XLogP0.52
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 70662154) is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is SVJNISYMPPSBBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27ClFN5O4S/c21-19-16(27-5-1-2-18(27)28)10-13(22)11-17(19)32(30,31)24-15(12-23)20(29)26-8-6-25(7-9-26)14-3-4-14/h10-11,14-15,24H,1-9,12,23H2/t15-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 487.99 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).