N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C19H25ClF3N5O4S — CID 70662317

IUPACN-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H25ClF3N5O4S/c20-17-14(28-6-2-5-16(28)29)3-1-4-15(17)33(31,32)25-13(11-24)18(30)27-9-7-26(8-10-27)12-19(21,22)23/h1,3-4,13,25H,2,5-12,24H2/t13-/m0/s1
InChIKeyFJCQYIJZTWYABX-ZDUSSCGKSA-N
MW511.95 g/mol
LogP0.78
Rot. Bonds7

About N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 70662317) has the molecular formula C19H25ClF3N5O4S and a molecular weight of 511.95 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID70662317
Molecular FormulaC19H25ClF3N5O4S
Molecular Weight511.95 g/mol
Exact Mass511.13
IUPAC NameN-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H25ClF3N5O4S/c20-17-14(28-6-2-5-16(28)29)3-1-4-15(17)33(31,32)25-13(11-24)18(30)27-9-7-26(8-10-27)12-19(21,22)23/h1,3-4,13,25H,2,5-12,24H2/t13-/m0/s1
InChIKeyFJCQYIJZTWYABX-ZDUSSCGKSA-N
XLogP0.78
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.95
LogP ≤ 50.78
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-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 70662317) is N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is FJCQYIJZTWYABX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25ClF3N5O4S/c20-17-14(28-6-2-5-16(28)29)3-1-4-15(17)33(31,32)25-13(11-24)18(30)27-9-7-26(8-10-27)12-19(21,22)23/h1,3-4,13,25H,2,5-12,24H2/t13-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 511.95 g/mol, XLogP of 0.78, 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-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).